2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

C27H27NO6S3 — CID 87534404

IUPAC2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1.O=C(O)CSC(=S)c1ccccc1
InChIInChI=1S/C18H19NO4S.C9H8O2S2/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14;10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-10,16H,11-13H2,(H,19,22)(H,20,21);1-5H,6H2,(H,10,11)/t16-;/m0./s1
InChIKeyOPEMDGUJNTUMER-NTISSMGPSA-N
MW557.72 g/mol
LogP5.48
Rot. Bonds11

About 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 87534404) has the molecular formula C27H27NO6S3 and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID87534404
Molecular FormulaC27H27NO6S3
Molecular Weight557.72 g/mol
Exact Mass557.10
IUPAC Name2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1.O=C(O)CSC(=S)c1ccccc1
InChIInChI=1S/C18H19NO4S.C9H8O2S2/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14;10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-10,16H,11-13H2,(H,19,22)(H,20,21);1-5H,6H2,(H,10,11)/t16-;/m0./s1
InChIKeyOPEMDGUJNTUMER-NTISSMGPSA-N
XLogP5.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103821039
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 87534404) is 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1.O=C(O)CSC(=S)c1ccccc1.
What is the InChIKey of 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is OPEMDGUJNTUMER-NTISSMGPSA-N. The full InChI is InChI=1S/C18H19NO4S.C9H8O2S2/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14;10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-10,16H,11-13H2,(H,19,22)(H,20,21);1-5H,6H2,(H,10,11)/t16-;/m0./s1.
What are the key properties of 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 557.72 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 87534404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).