(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C24H31ClN2O2S — CID 100524504

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O2S/c1-5-18(3)26-24(29)19(4)27(14-21-11-7-6-9-17(21)2)23(28)16-30-15-20-10-8-12-22(25)13-20/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyMVQWYPYRJLVNNO-OALUTQOASA-N
MW447.04 g/mol
LogP5.21
Rot. Bonds10

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 100524504) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID100524504
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O2S/c1-5-18(3)26-24(29)19(4)27(14-21-11-7-6-9-17(21)2)23(28)16-30-15-20-10-8-12-22(25)13-20/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyMVQWYPYRJLVNNO-OALUTQOASA-N
XLogP5.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100576344
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100591679
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100591672
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132715998
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132725450
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576177
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100524956
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133233240
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100550490
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132669790
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132725456
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100584339

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 100524504) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is MVQWYPYRJLVNNO-OALUTQOASA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-5-18(3)26-24(29)19(4)27(14-21-11-7-6-9-17(21)2)23(28)16-30-15-20-10-8-12-22(25)13-20/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 447.04 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100524504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).