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

C23H29N3O4 — CID 100533386

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-5-17(3)24-23(28)18(4)25(15-19-10-8-9-16(2)13-19)22(27)14-20-11-6-7-12-21(20)26(29)30/h6-13,17-18H,5,14-15H2,1-4H3,(H,24,28)/t17-,18+/m1/s1
InChIKeyVKLJUGHZFGNBSP-MSOLQXFVSA-N
MW411.50 g/mol
LogP3.78
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide (PubChem CID 100533386) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
PubChem CID100533386
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-5-17(3)24-23(28)18(4)25(15-19-10-8-9-16(2)13-19)22(27)14-20-11-6-7-12-21(20)26(29)30/h6-13,17-18H,5,14-15H2,1-4H3,(H,24,28)/t17-,18+/m1/s1
InChIKeyVKLJUGHZFGNBSP-MSOLQXFVSA-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

2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132660686
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100542019
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100584719
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100524896
2-[benzyl-[2-(3-methylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 132701697
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540743
N-butan-2-yl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705654
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532408
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100743726
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100538978
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100536162
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100537392

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide (CID 100533386) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
The InChIKey is VKLJUGHZFGNBSP-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-17(3)24-23(28)18(4)25(15-19-10-8-9-16(2)13-19)22(27)14-20-11-6-7-12-21(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 (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(3-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 (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100533386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).