3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid

C14H18N2O4 — CID 178063148

IUPAC3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
SMILESCC(C)(C=O)NC(=O)C(N)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-14(2,8-17)16-12(18)11(15)7-9-4-3-5-10(6-9)13(19)20/h3-6,8,11H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyQANCGVZZJBGZFY-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.35
Rot. Bonds6

About 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid

3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid (PubChem CID 178063148) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
PubChem CID178063148
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
SMILESCC(C)(C=O)NC(=O)C(N)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-14(2,8-17)16-12(18)11(15)7-9-4-3-5-10(6-9)13(19)20/h3-6,8,11H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyQANCGVZZJBGZFY-UHFFFAOYSA-N
XLogP0.35
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
CID 139521017
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
2-amino-N-(3-methylpentan-3-yl)-3-phenylpropanamide
CID 106328752
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-(2-amino-2-nitroethyl)benzoic acid
CID 70169943
(2R)-2-amino-N-(3-ethylpentan-3-yl)-3-phenylpropanamide
CID 79004352
2-amino-3-[3-(2-hydroxyacetyl)phenyl]propanoic acid
CID 175398480
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid (CID 178063148) is 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid is CC(C)(C=O)NC(=O)C(N)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is QANCGVZZJBGZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,8-17)16-12(18)11(15)7-9-4-3-5-10(6-9)13(19)20/h3-6,8,11H,7,15H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid?
3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 178063148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).