(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid

C25H32N2O6 — CID 162624756

IUPAC(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
SMILESCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1
InChIKeyQJZUXIPDHISQFZ-FKBYEOEOSA-N
MW456.54 g/mol
LogP2.74
Rot. Bonds14

About (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 162624756) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID162624756
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
SMILESCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1
InChIKeyQJZUXIPDHISQFZ-FKBYEOEOSA-N
XLogP2.74
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.74
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-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid (CID 162624756) is (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid is CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is QJZUXIPDHISQFZ-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 456.54 g/mol, XLogP of 2.74, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 162624756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).