3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid

C11H13NO4 — CID 66512477

IUPAC3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
SMILESN[C@H](C(=O)O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C11H13NO4/c12-10(11(15)16)8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5,10H,3,6,12H2,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyNHBGUTQFWAXKMM-JTQLQIEISA-N
MW223.23 g/mol
LogP0.79
Rot. Bonds5

About 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid

3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid (PubChem CID 66512477) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
PubChem CID66512477
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
SMILESN[C@H](C(=O)O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C11H13NO4/c12-10(11(15)16)8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5,10H,3,6,12H2,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyNHBGUTQFWAXKMM-JTQLQIEISA-N
XLogP0.79
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
2-amino-2-[4-(aminomethyl)phenyl]acetic acid
CID 21252767
2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 117115063
3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid
CID 105474317
3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 66513089
3-[4-(1-hydroxypropyl)phenyl]propanoic acid
CID 105461698
2-amino-2-[4-(2-methoxypropyl)phenyl]acetic acid
CID 117319672
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
CID 162344784
2-amino-2-[4-[(benzylamino)methyl]phenyl]acetic acid
CID 22326285
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
2-amino-2-phenylacetic acid;benzene
CID 18446848
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid (CID 66512477) is 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid is N[C@H](C(=O)O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid?
The InChIKey is NHBGUTQFWAXKMM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO4/c12-10(11(15)16)8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5,10H,3,6,12H2,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid?
3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 66512477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).