(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

C24H31N3O4S — CID 100524553

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H31N3O4S/c1-5-18(3)25-24(29)19(4)26(14-21-9-7-6-8-17(21)2)23(28)16-32-15-20-10-12-22(13-11-20)27(30)31/h6-13,18-19H,5,14-16H2,1-4H3,(H,25,29)/t18-,19-/m1/s1
InChIKeyVEUPEXMJPIEAQF-RTBURBONSA-N
MW457.60 g/mol
LogP4.47
Rot. Bonds11

About (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 100524553) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID100524553
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H31N3O4S/c1-5-18(3)25-24(29)19(4)26(14-21-9-7-6-8-17(21)2)23(28)16-32-15-20-10-12-22(13-11-20)27(30)31/h6-13,18-19H,5,14-16H2,1-4H3,(H,25,29)/t18-,19-/m1/s1
InChIKeyVEUPEXMJPIEAQF-RTBURBONSA-N
XLogP4.47
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654854
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654842
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100524956
2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132718963
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100559267
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100576446
(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641456
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617272
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100524504
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100529084
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132669790
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100567595

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 100524553) is (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is VEUPEXMJPIEAQF-RTBURBONSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-5-18(3)25-24(29)19(4)26(14-21-9-7-6-8-17(21)2)23(28)16-32-15-20-10-12-22(13-11-20)27(30)31/h6-13,18-19H,5,14-16H2,1-4H3,(H,25,29)/t18-,19-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 457.60 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 100524553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).