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

C16H25N3O4 — CID 54086750

IUPAC(2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H25N3O4/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,7-8,17-18H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+,14+/m1/s1
InChIKeyMRAKMZPMOSJIRW-RDBSUJKOSA-N
MW323.39 g/mol
LogP0.12
Rot. Bonds8

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

(2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 54086750) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID54086750
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H25N3O4/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,7-8,17-18H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+,14+/m1/s1
InChIKeyMRAKMZPMOSJIRW-RDBSUJKOSA-N
XLogP0.12
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 54086750) is (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is MRAKMZPMOSJIRW-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H25N3O4/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,7-8,17-18H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+,14+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 323.39 g/mol, XLogP of 0.12, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-4-(4-aminophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54086750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).