2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid

C18H20N2O4 — CID 129143949

IUPAC2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
SMILESNC(Cc1cccc(OC(=O)C(N)Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H20N2O4/c19-15(17(21)22)11-13-7-4-8-14(9-13)24-18(23)16(20)10-12-5-2-1-3-6-12/h1-9,15-16H,10-11,19-20H2,(H,21,22)
InChIKeyYTGUYWFZSILMMS-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.12
Rot. Bonds7

About 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid

2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid (PubChem CID 129143949) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
PubChem CID129143949
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
SMILESNC(Cc1cccc(OC(=O)C(N)Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H20N2O4/c19-15(17(21)22)11-13-7-4-8-14(9-13)24-18(23)16(20)10-12-5-2-1-3-6-12/h1-9,15-16H,10-11,19-20H2,(H,21,22)
InChIKeyYTGUYWFZSILMMS-UHFFFAOYSA-N
XLogP1.12
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 53380840
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;2-amino-3-phenylpropanoic acid
CID 22149659
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid (CID 129143949) is 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid is NC(Cc1cccc(OC(=O)C(N)Cc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid?
The InChIKey is YTGUYWFZSILMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c19-15(17(21)22)11-13-7-4-8-14(9-13)24-18(23)16(20)10-12-5-2-1-3-6-12/h1-9,15-16H,10-11,19-20H2,(H,21,22).
What are the key properties of 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid?
2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid has a molecular weight of 328.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 129143949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).