(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide

C16H29N3O4 — CID 102103827

IUPAC(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O)C(C)C
InChIInChI=1S/C16H29N3O4/c1-9(2)7-13(15(22)17-11(5)8-20)19-16(23)14(10(3)4)18-12(6)21/h8-11,13-14H,7H2,1-6H3,(H,17,22)(H,18,21)(H,19,23)/t11-,13-,14-/m0/s1
InChIKeyLJCSRKPQVRQIDD-UBHSHLNASA-N
MW327.43 g/mol
LogP0.38
Rot. Bonds9

About (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide (PubChem CID 102103827) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide
PubChem CID102103827
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O)C(C)C
InChIInChI=1S/C16H29N3O4/c1-9(2)7-13(15(22)17-11(5)8-20)19-16(23)14(10(3)4)18-12(6)21/h8-11,13-14H,7H2,1-6H3,(H,17,22)(H,18,21)(H,19,23)/t11-,13-,14-/m0/s1
InChIKeyLJCSRKPQVRQIDD-UBHSHLNASA-N
XLogP0.38
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 134825719
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 102069271
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide
CID 117094734
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
(3S)-3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[1-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 134602775
(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18298736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide (CID 102103827) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide?
The InChIKey is LJCSRKPQVRQIDD-UBHSHLNASA-N. The full InChI is InChI=1S/C16H29N3O4/c1-9(2)7-13(15(22)17-11(5)8-20)19-16(23)14(10(3)4)18-12(6)21/h8-11,13-14H,7H2,1-6H3,(H,17,22)(H,18,21)(H,19,23)/t11-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide has a molecular weight of 327.43 g/mol, XLogP of 0.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 102103827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).