3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

C27H33FN2O7S — CID 59954194

IUPAC3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCOc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2F)C(C)C)c1
InChIInChI=1S/C27H33FN2O7S/c1-16(2)26(30-24(32)12-18-11-19(36-3)9-10-23(18)37-4)27(35)29-21(13-25(33)34)22(31)15-38-14-17-7-5-6-8-20(17)28/h5-11,16,21,26H,12-15H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t21?,26-/m0/s1
InChIKeyBEQNDHSNXSPGKI-UQTORGHUSA-N
MW548.63 g/mol
LogP2.99
Rot. Bonds15

About 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 59954194) has the molecular formula C27H33FN2O7S and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
PubChem CID59954194
Molecular FormulaC27H33FN2O7S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC Name3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCOc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2F)C(C)C)c1
InChIInChI=1S/C27H33FN2O7S/c1-16(2)26(30-24(32)12-18-11-19(36-3)9-10-23(18)37-4)27(35)29-21(13-25(33)34)22(31)15-38-14-17-7-5-6-8-20(17)28/h5-11,16,21,26H,12-15H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t21?,26-/m0/s1
InChIKeyBEQNDHSNXSPGKI-UQTORGHUSA-N
XLogP2.99
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
(3S)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylpropylsulfanyl)-4-oxopentanoic acid
CID 10074552
5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954180
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid
CID 59954279
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylbutylsulfanyl)-4-oxopentanoic acid
CID 59954245
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651126
5-benzylsulfanyl-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651102
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954195
5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954159
5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954112

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 59954194) is 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is COc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2F)C(C)C)c1.
What is the InChIKey of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is BEQNDHSNXSPGKI-UQTORGHUSA-N. The full InChI is InChI=1S/C27H33FN2O7S/c1-16(2)26(30-24(32)12-18-11-19(36-3)9-10-23(18)37-4)27(35)29-21(13-25(33)34)22(31)15-38-14-17-7-5-6-8-20(17)28/h5-11,16,21,26H,12-15H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t21?,26-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 548.63 g/mol, XLogP of 2.99, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 59954194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).