(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid

C15H19NO5S — CID 101207738

IUPAC(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
SMILESCOC(=O)[C@H](CCC(=O)S)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5S/c1-16(12(14(18)20-2)8-9-13(17)22)15(19)21-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyAKBJZMSYBSZLCY-LBPRGKRZSA-N
MW325.39 g/mol
LogP2.03
Rot. Bonds7

About (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid

(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid (PubChem CID 101207738) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid.

Molecular Properties

Compound Name(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
PubChem CID101207738
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
SMILESCOC(=O)[C@H](CCC(=O)S)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5S/c1-16(12(14(18)20-2)8-9-13(17)22)15(19)21-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyAKBJZMSYBSZLCY-LBPRGKRZSA-N
XLogP2.03
TPSA72.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 12012207
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid?
The IUPAC name of (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid (CID 101207738) is (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid.
What is the SMILES notation for (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid?
The canonical SMILES for (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid is COC(=O)[C@H](CCC(=O)S)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid?
The InChIKey is AKBJZMSYBSZLCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-16(12(14(18)20-2)8-9-13(17)22)15(19)21-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,17,22)/t12-/m0/s1.
What are the key properties of (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid?
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid has a molecular weight of 325.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid is sourced from PubChem (CID 101207738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).