(2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide

C12H16N4O4 — CID 2129380

IUPAC(2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O4/c1-7(2)10(15-12(13)18)11(17)14-8-4-3-5-9(6-8)16(19)20/h3-7,10H,1-2H3,(H,14,17)(H3,13,15,18)/t10-/m0/s1
InChIKeyQNYFBZSGIGWVBR-JTQLQIEISA-N
MW280.28 g/mol
LogP1.23
Rot. Bonds5

About (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide

(2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide (PubChem CID 2129380) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide
PubChem CID2129380
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O4/c1-7(2)10(15-12(13)18)11(17)14-8-4-3-5-9(6-8)16(19)20/h3-7,10H,1-2H3,(H,14,17)(H3,13,15,18)/t10-/m0/s1
InChIKeyQNYFBZSGIGWVBR-JTQLQIEISA-N
XLogP1.23
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.23
H-Bond Donors ≤ 53
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

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N-(3-nitrophenyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
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N-(cyclohexylcarbamoyl)-2-(3-nitroanilino)acetamide
CID 9464483
1-(4-Nitrophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783008
N-(2,4-Dinitro-5-fluorophenyl)-L-valinamide
CID 14718555
2-(4-methyl-1-piperidinyl)-N-(3-nitrophenyl)acetamide
CID 973114
N-(3-nitrophenyl)-2-oxo-2-(1-piperidinyl)acetamide
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CID 2549212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide (CID 2129380) is (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide is CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide?
The InChIKey is QNYFBZSGIGWVBR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7(2)10(15-12(13)18)11(17)14-8-4-3-5-9(6-8)16(19)20/h3-7,10H,1-2H3,(H,14,17)(H3,13,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide?
(2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide has a molecular weight of 280.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide is sourced from PubChem (CID 2129380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).