(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid

C13H18N2O4 — CID 80751613

IUPAC(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C(=O)N[C@H](CO)C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,8-3-5-9(14)6-4-8)12(19)15-10(7-16)11(17)18/h3-6,10,16H,7,14H2,1-2H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKeyODRPXDGFRCBUSI-SNVBAGLBSA-N
MW266.30 g/mol
LogP0.11
Rot. Bonds5

About (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 80751613) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID80751613
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C(=O)N[C@H](CO)C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,8-3-5-9(14)6-4-8)12(19)15-10(7-16)11(17)18/h3-6,10,16H,7,14H2,1-2H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKeyODRPXDGFRCBUSI-SNVBAGLBSA-N
XLogP0.11
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
CID 80555300
2-(4-aminophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
CID 80556063
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 80555164
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid
CID 80555297
2-(4-aminophenyl)-N-(4-hydroxybutan-2-yl)-2-methylpropanamide
CID 83176249
2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
2-(4-aminophenyl)-N-hexan-3-yl-2-methylpropanamide
CID 80556865
(2R)-4-methyl-2-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pentanoic acid
CID 119363223
2-(4-aminophenyl)-2-methyl-N-(4-methylhexan-2-yl)propanamide
CID 80556155
3-methoxy-2-[(2-methyl-2-phenylpropanoyl)amino]propanoic acid
CID 81076781
(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 80751377
2-(4-aminophenyl)-N-(3-hydroxypropyl)-2-methylpropanamide
CID 68786932

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid (CID 80751613) is (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid is CC(C)(C(=O)N[C@H](CO)C(=O)O)c1ccc(N)cc1.
What is the InChIKey of (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is ODRPXDGFRCBUSI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,8-3-5-9(14)6-4-8)12(19)15-10(7-16)11(17)18/h3-6,10,16H,7,14H2,1-2H3,(H,15,19)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80751613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).