(2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid

C16H23ClN2O4 — CID 90675075

IUPAC(2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H23ClN2O4/c1-9(2)7-13(16(22)23)19-15(21)14(20)12(18)8-10-3-5-11(17)6-4-10/h3-6,9,12-14,20H,7-8,18H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+,14-/m1/s1
InChIKeyQOAZZKLGKZIHIQ-HZSPNIEDSA-N
MW342.82 g/mol
LogP1.19
Rot. Bonds8

About (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 90675075) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID90675075
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name(2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H23ClN2O4/c1-9(2)7-13(16(22)23)19-15(21)14(20)12(18)8-10-3-5-11(17)6-4-10/h3-6,9,12-14,20H,7-8,18H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+,14-/m1/s1
InChIKeyQOAZZKLGKZIHIQ-HZSPNIEDSA-N
XLogP1.19
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 90675075) is (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is QOAZZKLGKZIHIQ-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-9(2)7-13(16(22)23)19-15(21)14(20)12(18)8-10-3-5-11(17)6-4-10/h3-6,9,12-14,20H,7-8,18H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+,14-/m1/s1.
What are the key properties of (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 342.82 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-3-amino-4-(4-chlorophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90675075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).