(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid

C14H20N2O3 — CID 139521017

IUPAC(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)c1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)16-12(17)10-6-4-5-9(7-10)8-11(15)13(18)19/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyNHAOLCQQSXCGCZ-NSHDSACASA-N
MW264.32 g/mol
LogP1.17
Rot. Bonds4

About (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid

(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid (PubChem CID 139521017) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
PubChem CID139521017
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)c1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)16-12(17)10-6-4-5-9(7-10)8-11(15)13(18)19/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyNHAOLCQQSXCGCZ-NSHDSACASA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
2-amino-3-[3-(2-hydroxyacetyl)phenyl]propanoic acid
CID 175398480
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 178063148
(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 173140434
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
(2S)-2-amino-3-[3-(1-phenyl-1-phosphonoethyl)phenyl]propanoic acid
CID 57029804
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid
CID 57039581
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid (CID 139521017) is (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid is CC(C)(C)NC(=O)c1cccc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid?
The InChIKey is NHAOLCQQSXCGCZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)16-12(17)10-6-4-5-9(7-10)8-11(15)13(18)19/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid?
(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 139521017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).