(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid

C16H24N2O3 — CID 80555297

IUPAC(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O3/c1-15(2,3)12(13(19)20)18-14(21)16(4,5)10-6-8-11(17)9-7-10/h6-9,12H,17H2,1-5H3,(H,18,21)(H,19,20)/t12-/m1/s1
InChIKeyJERMVRTXPQTXHF-GFCCVEGCSA-N
MW292.38 g/mol
LogP2.16
Rot. Bonds4

About (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 80555297) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID80555297
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O3/c1-15(2,3)12(13(19)20)18-14(21)16(4,5)10-6-8-11(17)9-7-10/h6-9,12H,17H2,1-5H3,(H,18,21)(H,19,20)/t12-/m1/s1
InChIKeyJERMVRTXPQTXHF-GFCCVEGCSA-N
XLogP2.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80751613
(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-(4-aminophenyl)-N-(4-hydroxybutan-2-yl)-2-methylpropanamide
CID 83176249
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 80555164
2-(4-aminophenyl)-N-hexan-3-yl-2-methylpropanamide
CID 80556865
2-(4-aminophenyl)-2-methyl-N-(4-methylhexan-2-yl)propanamide
CID 80556155
2-(4-aminophenyl)-N-cyano-2-methylpropanamide
CID 80556066
2-(4-aminophenyl)-2-methyl-N-[(1S)-1-pyridin-2-ylethyl]propanamide
CID 81392052
2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide
CID 106230555
3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid
CID 81065786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid (CID 80555297) is (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is JERMVRTXPQTXHF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-15(2,3)12(13(19)20)18-14(21)16(4,5)10-6-8-11(17)9-7-10/h6-9,12H,17H2,1-5H3,(H,18,21)(H,19,20)/t12-/m1/s1.
What are the key properties of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 80555297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).