(2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid

C14H16N4O4 — CID 52948863

IUPAC(2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)O
InChIInChI=1S/C14H16N4O4/c15-11(13(19)20)7-10-8-18(17-16-10)12(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,11-12H,6-7,15H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyYIJJCOANLBAJTF-RYUDHWBXSA-N
MW304.31 g/mol
LogP0.10
Rot. Bonds7

About (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid

(2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid (PubChem CID 52948863) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid
PubChem CID52948863
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)O
InChIInChI=1S/C14H16N4O4/c15-11(13(19)20)7-10-8-18(17-16-10)12(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,11-12H,6-7,15H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyYIJJCOANLBAJTF-RYUDHWBXSA-N
XLogP0.10
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid (CID 52948863) is (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid is N[C@@H](Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is YIJJCOANLBAJTF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16N4O4/c15-11(13(19)20)7-10-8-18(17-16-10)12(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,11-12H,6-7,15H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid?
(2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 304.31 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 52948863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).