(2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid

C22H26N2O6 — CID 14523451

IUPAC(2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)[C@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17-,18-,19+/m0/s1
InChIKeyQAQRHURCJWHRJU-GBESFXJTSA-N
MW414.46 g/mol
LogP0.83
Rot. Bonds12

About (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 14523451) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID14523451
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)[C@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17-,18-,19+/m0/s1
InChIKeyQAQRHURCJWHRJU-GBESFXJTSA-N
XLogP0.83
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.83
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-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid (CID 14523451) is (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid is O=C(O)[C@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is QAQRHURCJWHRJU-GBESFXJTSA-N. The full InChI is InChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 414.46 g/mol, XLogP of 0.83, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[[(2R)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 14523451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).