(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide

C15H29N3O4 — CID 173062226

IUPAC(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C15H29N3O4/c1-8(2)6-11(16)14(21)18-13(10(5)20)15(22)17-12(7-19)9(3)4/h7-13,20H,6,16H2,1-5H3,(H,17,22)(H,18,21)/t10-,11+,12-,13+/m1/s1
InChIKeyJWGSEWWOCNCBHR-XQHKEYJVSA-N
MW315.41 g/mol
LogP-0.43
Rot. Bonds9

About (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 173062226) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
PubChem CID173062226
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C15H29N3O4/c1-8(2)6-11(16)14(21)18-13(10(5)20)15(22)17-12(7-19)9(3)4/h7-13,20H,6,16H2,1-5H3,(H,17,22)(H,18,21)/t10-,11+,12-,13+/m1/s1
InChIKeyJWGSEWWOCNCBHR-XQHKEYJVSA-N
XLogP-0.43
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18301052
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18300748
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18298685
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18301067
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18222257
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18298666
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 10187327
(2R)-2-amino-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 175421037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide (CID 173062226) is (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)[C@@H](C)O.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?
The InChIKey is JWGSEWWOCNCBHR-XQHKEYJVSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-8(2)6-11(16)14(21)18-13(10(5)20)15(22)17-12(7-19)9(3)4/h7-13,20H,6,16H2,1-5H3,(H,17,22)(H,18,21)/t10-,11+,12-,13+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 315.41 g/mol, XLogP of -0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 173062226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).