(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C27H32ClFN2O6S — CID 143058118

IUPAC(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCCOc1ccccc1CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C27H32ClFN2O6S/c1-4-37-23-11-6-5-8-17(23)12-24(33)31-26(16(2)3)27(36)30-21(13-25(34)35)22(32)15-38-14-18-19(28)9-7-10-20(18)29/h5-11,16,21,26H,4,12-15H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)/t21-,26?/m0/s1
InChIKeyIVHPWXOUGSPDHB-GVNKFJBHSA-N
MW567.08 g/mol
LogP4.02
Rot. Bonds15

About (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 143058118) has the molecular formula C27H32ClFN2O6S and a molecular weight of 567.08 g/mol. Its IUPAC name is (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID143058118
Molecular FormulaC27H32ClFN2O6S
Molecular Weight567.08 g/mol
Exact Mass566.17
IUPAC Name(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCCOc1ccccc1CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C27H32ClFN2O6S/c1-4-37-23-11-6-5-8-17(23)12-24(33)31-26(16(2)3)27(36)30-21(13-25(34)35)22(32)15-38-14-18-19(28)9-7-10-20(18)29/h5-11,16,21,26H,4,12-15H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)/t21-,26?/m0/s1
InChIKeyIVHPWXOUGSPDHB-GVNKFJBHSA-N
XLogP4.02
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.08
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954256
(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid
CID 142016610
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954114
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 59954194
acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide
CID 142016563
5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954239
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxopentanoic acid
CID 20651050
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651126
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid
CID 10280030

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 143058118) is (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is CCOc1ccccc1CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C.
What is the InChIKey of (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is IVHPWXOUGSPDHB-GVNKFJBHSA-N. The full InChI is InChI=1S/C27H32ClFN2O6S/c1-4-37-23-11-6-5-8-17(23)12-24(33)31-26(16(2)3)27(36)30-21(13-25(34)35)22(32)15-38-14-18-19(28)9-7-10-20(18)29/h5-11,16,21,26H,4,12-15H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)/t21-,26?/m0/s1.
What are the key properties of (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 567.08 g/mol, XLogP of 4.02, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 143058118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).