(2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

C24H31N3O4S — CID 100557286

IUPAC(2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H31N3O4S/c1-4-14-25-24(29)22(5-2)26(15-19-8-6-18(3)7-9-19)23(28)17-32-16-20-10-12-21(13-11-20)27(30)31/h6-13,22H,4-5,14-17H2,1-3H3,(H,25,29)/t22-/m0/s1
InChIKeyUJJAGVXRGANFJC-QFIPXVFZSA-N
MW457.60 g/mol
LogP4.47
Rot. Bonds12

About (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (PubChem CID 100557286) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
PubChem CID100557286
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H31N3O4S/c1-4-14-25-24(29)22(5-2)26(15-19-8-6-18(3)7-9-19)23(28)17-32-16-20-10-12-21(13-11-20)27(30)31/h6-13,22H,4-5,14-17H2,1-3H3,(H,25,29)/t22-/m0/s1
InChIKeyUJJAGVXRGANFJC-QFIPXVFZSA-N
XLogP4.47
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
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

2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132681913
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669048
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676544
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557337
(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641456
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132668049
2-[(4-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132675771
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132719901
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 132621846
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (CID 100557286) is (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The InChIKey is UJJAGVXRGANFJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-4-14-25-24(29)22(5-2)26(15-19-8-6-18(3)7-9-19)23(28)17-32-16-20-10-12-21(13-11-20)27(30)31/h6-13,22H,4-5,14-17H2,1-3H3,(H,25,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
(2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide has a molecular weight of 457.60 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100557286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).