carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C10H12N2O4 — CID 54129194

IUPACcarbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESNC(=O)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C10H12N2O4/c11-8(9(14)16-10(12)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,11H2,(H2,12,15)/t8-/m0/s1
InChIKeyNTDBSYZGKARSIT-QMMMGPOBSA-N
MW224.22 g/mol
LogP-0.12
Rot. Bonds3

About carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 54129194) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namecarbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID54129194
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namecarbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESNC(=O)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C10H12N2O4/c11-8(9(14)16-10(12)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,11H2,(H2,12,15)/t8-/m0/s1
InChIKeyNTDBSYZGKARSIT-QMMMGPOBSA-N
XLogP-0.12
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
2-amino-3-(4-hydroxyphenyl)propanamide;hydrobromide
CID 174991066
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 174408149
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-fluoroethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 87854570

Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 54129194) is carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is NC(=O)OC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is NTDBSYZGKARSIT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-8(9(14)16-10(12)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,11H2,(H2,12,15)/t8-/m0/s1.
What are the key properties of carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 224.22 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 54129194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).