(2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C25H35N3O4 — CID 73352774

IUPAC(2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H35N3O4/c1-17(2)13-22(25(31)32)28-24(30)21(15-19-11-7-4-8-12-19)27-16-23(29)20(26)14-18-9-5-3-6-10-18/h3-12,17,20-23,27,29H,13-16,26H2,1-2H3,(H,28,30)(H,31,32)/t20-,21-,22+,23?/m0/s1
InChIKeyOUPPCCKDOZBOIA-JYEDNEFCSA-N
MW441.57 g/mol
LogP1.73
Rot. Bonds13

About (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 73352774) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID73352774
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H35N3O4/c1-17(2)13-22(25(31)32)28-24(30)21(15-19-11-7-4-8-12-19)27-16-23(29)20(26)14-18-9-5-3-6-10-18/h3-12,17,20-23,27,29H,13-16,26H2,1-2H3,(H,28,30)(H,31,32)/t20-,21-,22+,23?/m0/s1
InChIKeyOUPPCCKDOZBOIA-JYEDNEFCSA-N
XLogP1.73
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 73352774) is (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is OUPPCCKDOZBOIA-JYEDNEFCSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-17(2)13-22(25(31)32)28-24(30)21(15-19-11-7-4-8-12-19)27-16-23(29)20(26)14-18-9-5-3-6-10-18/h3-12,17,20-23,27,29H,13-16,26H2,1-2H3,(H,28,30)(H,31,32)/t20-,21-,22+,23?/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 441.57 g/mol, XLogP of 1.73, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 73352774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).