methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate

C21H25NO3S — CID 87372952

IUPACmethyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate
SMILESCOC(=O)[C@H](CCS)NCCCC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-25-21(24)19(13-15-26)22-14-7-12-20(23)18-11-6-5-10-17(18)16-8-3-2-4-9-16/h2-6,8-11,19,22,26H,7,12-15H2,1H3/t19-/m0/s1
InChIKeyJSECXFFWXJFLPW-IBGZPJMESA-N
MW371.50 g/mol
LogP3.77
Rot. Bonds10

About methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate

methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate (PubChem CID 87372952) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate
PubChem CID87372952
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namemethyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate
SMILESCOC(=O)[C@H](CCS)NCCCC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-25-21(24)19(13-15-26)22-14-7-12-20(23)18-11-6-5-10-17(18)16-8-3-2-4-9-16/h2-6,8-11,19,22,26H,7,12-15H2,1H3/t19-/m0/s1
InChIKeyJSECXFFWXJFLPW-IBGZPJMESA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate
CID 87372828
(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid
CID 87373397
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
1-(2-phenylphenyl)hex-5-en-1-one
CID 69047929
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
2-methyl-4-oxo-4-(2-phenylphenyl)butanoic acid
CID 70461221
(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
CID 87372940
2,4-dioxo-4-(2-phenylphenyl)butanoic acid
CID 23623031
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate (CID 87372952) is methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate is COC(=O)[C@H](CCS)NCCCC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate?
The InChIKey is JSECXFFWXJFLPW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO3S/c1-25-21(24)19(13-15-26)22-14-7-12-20(23)18-11-6-5-10-17(18)16-8-3-2-4-9-16/h2-6,8-11,19,22,26H,7,12-15H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate?
methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate has a molecular weight of 371.50 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate is sourced from PubChem (CID 87372952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).