(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid

C12H15N3O5 — CID 103145571

IUPAC(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6-5-10(15(19)20)7(2)4-9(6)14-12(18)13-8(3)11(16)17/h4-5,8H,1-3H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyMWMKTEZTGSAHAE-QMMMGPOBSA-N
MW281.27 g/mol
LogP1.81
Rot. Bonds4

About (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid

(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 103145571) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID103145571
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6-5-10(15(19)20)7(2)4-9(6)14-12(18)13-8(3)11(16)17/h4-5,8H,1-3H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyMWMKTEZTGSAHAE-QMMMGPOBSA-N
XLogP1.81
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.81
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

(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
CID 103145250
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
CID 103145436
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
CID 103145299
4-amino-N-(2,5-dimethyl-4-nitrophenyl)benzamide
CID 103145399
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid (CID 103145571) is (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is MWMKTEZTGSAHAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6-5-10(15(19)20)7(2)4-9(6)14-12(18)13-8(3)11(16)17/h4-5,8H,1-3H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 103145571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).