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

C21H24N2O6 — CID 14054222

IUPAC(2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C21H24N2O6/c24-18(21(28)29)13-22-19(25)16(11-14-7-3-1-4-8-14)23-17(20(26)27)12-15-9-5-2-6-10-15/h1-10,16-18,23-24H,11-13H2,(H,22,25)(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKeyLPVIDWMPLXDLLH-BZSNNMDCSA-N
MW400.43 g/mol
LogP0.44
Rot. Bonds11

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

(2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 14054222) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID14054222
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C21H24N2O6/c24-18(21(28)29)13-22-19(25)16(11-14-7-3-1-4-8-14)23-17(20(26)27)12-15-9-5-2-6-10-15/h1-10,16-18,23-24H,11-13H2,(H,22,25)(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKeyLPVIDWMPLXDLLH-BZSNNMDCSA-N
XLogP0.44
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid (CID 14054222) is (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is LPVIDWMPLXDLLH-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-18(21(28)29)13-22-19(25)16(11-14-7-3-1-4-8-14)23-17(20(26)27)12-15-9-5-2-6-10-15/h1-10,16-18,23-24H,11-13H2,(H,22,25)(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 400.43 g/mol, XLogP of 0.44, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 14054222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).