(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid

C21H24N2O5 — CID 5486715

IUPAC(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1
InChIKeyWOVRTBFSWOVRST-ROUUACIJSA-N
MW384.43 g/mol
LogP1.47
Rot. Bonds11

About (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 5486715) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID5486715
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1
InChIKeyWOVRTBFSWOVRST-ROUUACIJSA-N
XLogP1.47
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid (CID 5486715) is (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid is O=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is WOVRTBFSWOVRST-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 384.43 g/mol, XLogP of 1.47, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 5486715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).