3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid

C15H22N2O4 — CID 84751560

IUPAC3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid
SMILESCC(C)C(Cc1ccc([N+](=O)[O-])cc1)N(C)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-11(2)14(16(3)9-8-15(18)19)10-12-4-6-13(7-5-12)17(20)21/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyXBMZNMDTBSWOBE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.57
Rot. Bonds8

About 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid

3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid (PubChem CID 84751560) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid
PubChem CID84751560
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid
SMILESCC(C)C(Cc1ccc([N+](=O)[O-])cc1)N(C)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-11(2)14(16(3)9-8-15(18)19)10-12-4-6-13(7-5-12)17(20)21/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyXBMZNMDTBSWOBE-UHFFFAOYSA-N
XLogP2.57
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.57
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

(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid (CID 84751560) is 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid is CC(C)C(Cc1ccc([N+](=O)[O-])cc1)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid?
The InChIKey is XBMZNMDTBSWOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(2)14(16(3)9-8-15(18)19)10-12-4-6-13(7-5-12)17(20)21/h4-7,11,14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid?
3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid is sourced from PubChem (CID 84751560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).