(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid

C13H16N2O5 — CID 6992643

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyHWMGTNOVUDIKRE-UWVGGRQHSA-N
MW280.28 g/mol
LogP-0.40
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 6992643) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID6992643
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyHWMGTNOVUDIKRE-UWVGGRQHSA-N
XLogP-0.40
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid (CID 6992643) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is HWMGTNOVUDIKRE-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 280.28 g/mol, XLogP of -0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 6992643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).