(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid

C15H18ClNO6S — CID 67172611

IUPAC(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@@H](C)OC(=O)NC[C@H](Sc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H18ClNO6S/c1-3-13(18)22-9(2)23-15(21)17-8-12(14(19)20)24-11-6-4-5-10(16)7-11/h4-7,9,12H,3,8H2,1-2H3,(H,17,21)(H,19,20)/t9-,12+/m1/s1
InChIKeyGZPFLECMUWWJIJ-SKDRFNHKSA-N
MW375.83 g/mol
LogP2.91
Rot. Bonds8

About (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid

(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid (PubChem CID 67172611) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
PubChem CID67172611
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@@H](C)OC(=O)NC[C@H](Sc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H18ClNO6S/c1-3-13(18)22-9(2)23-15(21)17-8-12(14(19)20)24-11-6-4-5-10(16)7-11/h4-7,9,12H,3,8H2,1-2H3,(H,17,21)(H,19,20)/t9-,12+/m1/s1
InChIKeyGZPFLECMUWWJIJ-SKDRFNHKSA-N
XLogP2.91
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate
CID 142400282
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid
CID 67173002
1-chloro-3-propan-2-ylsulfanylbenzene
CID 12763281
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
N-[2-(3-chlorophenyl)sulfanylpropyl]pentan-3-amine
CID 63516794
methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
CID 12897032
3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
(2S)-2-(3-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 95318510
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid (CID 67172611) is (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid is CCC(=O)O[C@@H](C)OC(=O)NC[C@H](Sc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The InChIKey is GZPFLECMUWWJIJ-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c1-3-13(18)22-9(2)23-15(21)17-8-12(14(19)20)24-11-6-4-5-10(16)7-11/h4-7,9,12H,3,8H2,1-2H3,(H,17,21)(H,19,20)/t9-,12+/m1/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid has a molecular weight of 375.83 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 67172611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).