methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate

C19H25BrN2O5 — CID 25170853

IUPACmethyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)=C(\C)Br
InChIInChI=1S/C19H25BrN2O5/c1-12(20)15(17(24)26-5)22-16(23)14(11-13-9-7-6-8-10-13)21-18(25)27-19(2,3)4/h6-10,14H,11H2,1-5H3,(H,21,25)(H,22,23)/b15-12-/t14-/m0/s1
InChIKeyPHXGYTDSYMZQKE-UZFBZYOGSA-N
MW441.32 g/mol
LogP3.04
Rot. Bonds6

About methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate

methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate (PubChem CID 25170853) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate
PubChem CID25170853
Molecular FormulaC19H25BrN2O5
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Namemethyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)=C(\C)Br
InChIInChI=1S/C19H25BrN2O5/c1-12(20)15(17(24)26-5)22-16(23)14(11-13-9-7-6-8-10-13)21-18(25)27-19(2,3)4/h6-10,14H,11H2,1-5H3,(H,21,25)(H,22,23)/b15-12-/t14-/m0/s1
InChIKeyPHXGYTDSYMZQKE-UZFBZYOGSA-N
XLogP3.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139055266

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate (CID 25170853) is methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate is COC(=O)/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)=C(\C)Br.
What is the InChIKey of methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
The InChIKey is PHXGYTDSYMZQKE-UZFBZYOGSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-12(20)15(17(24)26-5)22-16(23)14(11-13-9-7-6-8-10-13)21-18(25)27-19(2,3)4/h6-10,14H,11H2,1-5H3,(H,21,25)(H,22,23)/b15-12-/t14-/m0/s1.
What are the key properties of methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate?
methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate has a molecular weight of 441.32 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-bromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]but-2-enoate is sourced from PubChem (CID 25170853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).