(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide

C13H18N4O4 — CID 39963659

IUPAC(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O4/c1-3-8-14-12(18)9(2)15-13(19)16-10-4-6-11(7-5-10)17(20)21/h4-7,9H,3,8H2,1-2H3,(H,14,18)(H2,15,16,19)/t9-/m1/s1
InChIKeyZKHKWQJLWNMTQA-SECBINFHSA-N
MW294.31 g/mol
LogP1.63
Rot. Bonds6

About (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide

(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide (PubChem CID 39963659) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
PubChem CID39963659
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O4/c1-3-8-14-12(18)9(2)15-13(19)16-10-4-6-11(7-5-10)17(20)21/h4-7,9H,3,8H2,1-2H3,(H,14,18)(H2,15,16,19)/t9-/m1/s1
InChIKeyZKHKWQJLWNMTQA-SECBINFHSA-N
XLogP1.63
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.63
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

(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
CID 9008398
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 47112271
(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
CID 9308862
1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
CID 97318875
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
(2S)-2-methyl-N-(4-nitrophenyl)-5-(propylamino)pentanamide
CID 144537334
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide (CID 39963659) is (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide?
The InChIKey is ZKHKWQJLWNMTQA-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-8-14-12(18)9(2)15-13(19)16-10-4-6-11(7-5-10)17(20)21/h4-7,9H,3,8H2,1-2H3,(H,14,18)(H2,15,16,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide?
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide has a molecular weight of 294.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide is sourced from PubChem (CID 39963659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).