S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol

C58H69N3O8S3 — CID 158233400

IUPACS-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)SCc1ccccc1.NC(Cc1ccccc1)C(=O)SCc1ccccc1.SCc1ccccc1
InChIInChI=1S/C21H25NO3S.C16H17NOS.C14H19NO4.C7H8S/c1-21(2,3)25-20(24)22-18(14-16-10-6-4-7-11-16)19(23)26-15-17-12-8-5-9-13-17;17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;8-6-7-4-2-1-3-5-7/h4-13,18H,14-15H2,1-3H3,(H,22,24);1-10,15H,11-12,17H2;4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);1-5,8H,6H2
InChIKeyGEQUVNVHVYFMDW-UHFFFAOYSA-N
MW1032.40 g/mol
LogP11.92
Rot. Bonds16

About S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol

S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol (PubChem CID 158233400) has the molecular formula C58H69N3O8S3 and a molecular weight of 1032.40 g/mol. Its IUPAC name is S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol.

Molecular Properties

Compound NameS-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol
PubChem CID158233400
Molecular FormulaC58H69N3O8S3
Molecular Weight1032.40 g/mol
Exact Mass1031.42
IUPAC NameS-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)SCc1ccccc1.NC(Cc1ccccc1)C(=O)SCc1ccccc1.SCc1ccccc1
InChIInChI=1S/C21H25NO3S.C16H17NOS.C14H19NO4.C7H8S/c1-21(2,3)25-20(24)22-18(14-16-10-6-4-7-11-16)19(23)26-15-17-12-8-5-9-13-17;17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;8-6-7-4-2-1-3-5-7/h4-13,18H,14-15H2,1-3H3,(H,22,24);1-10,15H,11-12,17H2;4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);1-5,8H,6H2
InChIKeyGEQUVNVHVYFMDW-UHFFFAOYSA-N
XLogP11.92
TPSA174.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.40
LogP ≤ 511.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate
CID 164673734
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131712173
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708

Frequently Asked Questions

What is the IUPAC name of S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol?
The IUPAC name of S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol (CID 158233400) is S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol.
What is the SMILES notation for S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol?
The canonical SMILES for S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)SCc1ccccc1.NC(Cc1ccccc1)C(=O)SCc1ccccc1.SCc1ccccc1.
What is the InChIKey of S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol?
The InChIKey is GEQUVNVHVYFMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S.C16H17NOS.C14H19NO4.C7H8S/c1-21(2,3)25-20(24)22-18(14-16-10-6-4-7-11-16)19(23)26-15-17-12-8-5-9-13-17;17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;8-6-7-4-2-1-3-5-7/h4-13,18H,14-15H2,1-3H3,(H,22,24);1-10,15H,11-12,17H2;4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);1-5,8H,6H2.
What are the key properties of S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol?
S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol has a molecular weight of 1032.40 g/mol, XLogP of 11.92, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol is sourced from PubChem (CID 158233400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).