benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate

C18H20ClNO3S — CID 141069077

IUPACbenzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate
SMILESNC(CSc1ccccc1)C(O)C(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20ClNO3S/c19-16(18(22)23-11-13-7-3-1-4-8-13)17(21)15(20)12-24-14-9-5-2-6-10-14/h1-10,15-17,21H,11-12,20H2
InChIKeyGDWJYEXWDLWWDX-UHFFFAOYSA-N
MW365.88 g/mol
LogP2.82
Rot. Bonds8

About benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate

benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate (PubChem CID 141069077) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Namebenzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate
PubChem CID141069077
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Namebenzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate
SMILESNC(CSc1ccccc1)C(O)C(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20ClNO3S/c19-16(18(22)23-11-13-7-3-1-4-8-13)17(21)15(20)12-24-14-9-5-2-6-10-14/h1-10,15-17,21H,11-12,20H2
InChIKeyGDWJYEXWDLWWDX-UHFFFAOYSA-N
XLogP2.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,3,4,4-tetrachlorobutanoate
CID 175354677
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424
(3R)-3-amino-1,4-bis(phenylsulfanyl)butan-2-ol
CID 54276659
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate
CID 150377041

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate?
The IUPAC name of benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate (CID 141069077) is benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate.
What is the SMILES notation for benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate?
The canonical SMILES for benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate is NC(CSc1ccccc1)C(O)C(Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate?
The InChIKey is GDWJYEXWDLWWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c19-16(18(22)23-11-13-7-3-1-4-8-13)17(21)15(20)12-24-14-9-5-2-6-10-14/h1-10,15-17,21H,11-12,20H2.
What are the key properties of benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate?
benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate has a molecular weight of 365.88 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate is sourced from PubChem (CID 141069077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).