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

C23H29N3O4 — CID 100542019

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-5-17(3)24-23(28)18(4)25(15-19-12-10-16(2)11-13-19)22(27)14-20-8-6-7-9-21(20)26(29)30/h6-13,17-18H,5,14-15H2,1-4H3,(H,24,28)/t17-,18-/m1/s1
InChIKeyIOSAZNLXAWGWSQ-QZTJIDSGSA-N
MW411.50 g/mol
LogP3.78
Rot. Bonds9

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

(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide (PubChem CID 100542019) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
PubChem CID100542019
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-5-17(3)24-23(28)18(4)25(15-19-12-10-16(2)11-13-19)22(27)14-20-8-6-7-9-21(20)26(29)30/h6-13,17-18H,5,14-15H2,1-4H3,(H,24,28)/t17-,18-/m1/s1
InChIKeyIOSAZNLXAWGWSQ-QZTJIDSGSA-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-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100533386
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100524896
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132660679
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100584719
(2R)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100521800
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100699446
2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132660686
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100546469
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100549543
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132699458

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide (CID 100542019) is (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
The InChIKey is IOSAZNLXAWGWSQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-17(3)24-23(28)18(4)25(15-19-12-10-16(2)11-13-19)22(27)14-20-8-6-7-9-21(20)26(29)30/h6-13,17-18H,5,14-15H2,1-4H3,(H,24,28)/t17-,18-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide 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)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100542019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).