CID 139238976

C21H26N2O4S — CID 139238976

IUPAC—
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)C1=C[CH][CH]C1
InChIInChI=1S/C21H26N2O4S/c1-27-21(26)18(14-15-8-4-3-5-9-15)23-20(25)17(12-13-28-2)22-19(24)16-10-6-7-11-16/h3-10,17-18H,11-14H2,1-2H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyRULJDFHXVCBKCK-ROUUACIJSA-N
MW402.52 g/mol
LogP1.86
Rot. Bonds10

About CID 139238976

CID 139238976 (PubChem CID 139238976) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol.

Molecular Properties

Compound NameCID 139238976
PubChem CID139238976
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name—
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)C1=C[CH][CH]C1
InChIInChI=1S/C21H26N2O4S/c1-27-21(26)18(14-15-8-4-3-5-9-15)23-20(25)17(12-13-28-2)22-19(24)16-10-6-7-11-16/h3-10,17-18H,11-14H2,1-2H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyRULJDFHXVCBKCK-ROUUACIJSA-N
XLogP1.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 11763007
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
CID 23278823
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18237990

Frequently Asked Questions

What is the IUPAC name of CID 139238976?
The IUPAC name of CID 139238976 (CID 139238976) is not available.
What is the SMILES notation for CID 139238976?
The canonical SMILES for CID 139238976 is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)C1=C[CH][CH]C1.
What is the InChIKey of CID 139238976?
The InChIKey is RULJDFHXVCBKCK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-27-21(26)18(14-15-8-4-3-5-9-15)23-20(25)17(12-13-28-2)22-19(24)16-10-6-7-11-16/h3-10,17-18H,11-14H2,1-2H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1.
What are the key properties of CID 139238976?
CID 139238976 has a molecular weight of 402.52 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139238976 is sourced from PubChem (CID 139238976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).