2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid

C14H20N2O3 — CID 81318494

IUPAC2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
SMILESCC(C)[C@H](N)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)13(15)14(19)16-8-11-6-4-3-5-10(11)7-12(17)18/h3-6,9,13H,7-8,15H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyJAXAOXDSFDXJET-ZDUSSCGKSA-N
MW264.32 g/mol
LogP0.91
Rot. Bonds6

About 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid

2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid (PubChem CID 81318494) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
PubChem CID81318494
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
SMILESCC(C)[C@H](N)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)13(15)14(19)16-8-11-6-4-3-5-10(11)7-12(17)18/h3-6,9,13H,7-8,15H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyJAXAOXDSFDXJET-ZDUSSCGKSA-N
XLogP0.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
CID 61259162
2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
CID 81317700
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
CID 81317551
2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
CID 81317772
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
CID 57022701
(2S)-2-amino-3-methyl-N-[(2-phenylmethoxyphenyl)methyl]butanamide;hydrochloride
CID 119296786
2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 104829175
2,3-diamino-N-benzylbutanamide
CID 143155055
(2R)-2-amino-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutanamide
CID 79012949

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid (CID 81318494) is 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid is CC(C)[C@H](N)C(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid?
The InChIKey is JAXAOXDSFDXJET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)13(15)14(19)16-8-11-6-4-3-5-10(11)7-12(17)18/h3-6,9,13H,7-8,15H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid?
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81318494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).