acetic acid;methyl (2S)-2-amino-4-phenylbutanoate

C13H19NO4 — CID 170899372

IUPACacetic acid;methyl (2S)-2-amino-4-phenylbutanoate
SMILESCC(=O)O.COC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C11H15NO2.C2H4O2/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,10H,7-8,12H2,1H3;1H3,(H,3,4)/t10-;/m0./s1
InChIKeyFMRMPKFKORPZPU-PPHPATTJSA-N
MW253.30 g/mol
LogP1.21
Rot. Bonds4

About acetic acid;methyl (2S)-2-amino-4-phenylbutanoate

acetic acid;methyl (2S)-2-amino-4-phenylbutanoate (PubChem CID 170899372) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is acetic acid;methyl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Nameacetic acid;methyl (2S)-2-amino-4-phenylbutanoate
PubChem CID170899372
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameacetic acid;methyl (2S)-2-amino-4-phenylbutanoate
SMILESCC(=O)O.COC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C11H15NO2.C2H4O2/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,10H,7-8,12H2,1H3;1H3,(H,3,4)/t10-;/m0./s1
InChIKeyFMRMPKFKORPZPU-PPHPATTJSA-N
XLogP1.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
3-amino-5-phenylpentan-2-one;propane
CID 143988472
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of acetic acid;methyl (2S)-2-amino-4-phenylbutanoate (CID 170899372) is acetic acid;methyl (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for acetic acid;methyl (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for acetic acid;methyl (2S)-2-amino-4-phenylbutanoate is CC(=O)O.COC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of acetic acid;methyl (2S)-2-amino-4-phenylbutanoate?
The InChIKey is FMRMPKFKORPZPU-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO2.C2H4O2/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,10H,7-8,12H2,1H3;1H3,(H,3,4)/t10-;/m0./s1.
What are the key properties of acetic acid;methyl (2S)-2-amino-4-phenylbutanoate?
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 253.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 170899372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).