(2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide

C23H29N3O4 — CID 100734536

IUPAC(2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-5-20(23(28)24-16(2)3)25(15-19-12-7-6-10-17(19)4)22(27)14-18-11-8-9-13-21(18)26(29)30/h6-13,16,20H,5,14-15H2,1-4H3,(H,24,28)/t20-/m1/s1
InChIKeyZTWQQMUCTYWQEE-HXUWFJFHSA-N
MW411.50 g/mol
LogP3.78
Rot. Bonds9

About (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100734536) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100734536
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-5-20(23(28)24-16(2)3)25(15-19-12-7-6-10-17(19)4)22(27)14-18-11-8-9-13-21(18)26(29)30/h6-13,16,20H,5,14-15H2,1-4H3,(H,24,28)/t20-/m1/s1
InChIKeyZTWQQMUCTYWQEE-HXUWFJFHSA-N
XLogP3.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100524896
2-[[2-(2-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132661408
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100688971
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-propan-2-ylbutanamide
CID 132654865
N-methyl-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 132612308
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100736125
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100699446
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682763
(2R)-2-[[2-(2-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734100
2-[(2-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propan-2-ylbutanamide
CID 132657630
(2S)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100655267
(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512817

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide (CID 100734536) is (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is ZTWQQMUCTYWQEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-20(23(28)24-16(2)3)25(15-19-12-7-6-10-17(19)4)22(27)14-18-11-8-9-13-21(18)26(29)30/h6-13,16,20H,5,14-15H2,1-4H3,(H,24,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 411.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100734536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).