(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid

C13H19NO4 — CID 67721375

IUPAC(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C5H11NO2/c9-8(10)6-7-4-2-1-3-5-7;1-3(2)4(6)5(7)8/h1-5H,6H2,(H,9,10);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyKXRNZGXZVKXZSS-VWMHFEHESA-N
MW253.30 g/mol
LogP1.37
Rot. Bonds4

About (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid

(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid (PubChem CID 67721375) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid
PubChem CID67721375
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C5H11NO2/c9-8(10)6-7-4-2-1-3-5-7;1-3(2)4(6)5(7)8/h1-5H,6H2,(H,9,10);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyKXRNZGXZVKXZSS-VWMHFEHESA-N
XLogP1.37
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 67055229
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
CID 67781255
(2S)-2-amino-3-methylbutanoic acid;phenylhydrazine
CID 70169116
naphthalene;2-phenylacetic acid
CID 174965541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid (CID 67721375) is (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid is CC(C)[C@H](N)C(=O)O.O=C(O)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid?
The InChIKey is KXRNZGXZVKXZSS-VWMHFEHESA-N. The full InChI is InChI=1S/C8H8O2.C5H11NO2/c9-8(10)6-7-4-2-1-3-5-7;1-3(2)4(6)5(7)8/h1-5H,6H2,(H,9,10);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid?
(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.37, 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-methylbutanoic acid;2-phenylacetic acid is sourced from PubChem (CID 67721375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).