(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide

C16H30N4O4 — CID 101137791

IUPAC(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C16H30N4O4/c1-7-9(4)13(19-11(6)21)16(24)18-10(5)15(23)20-12(8(2)3)14(17)22/h8-10,12-13H,7H2,1-6H3,(H2,17,22)(H,18,24)(H,19,21)(H,20,23)/t9-,10-,12-,13-/m0/s1
InChIKeyOOFHYZVBBZSLMW-UKJIMTQDSA-N
MW342.44 g/mol
LogP-0.33
Rot. Bonds9

About (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide

(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 101137791) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
PubChem CID101137791
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Name(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C16H30N4O4/c1-7-9(4)13(19-11(6)21)16(24)18-10(5)15(23)20-12(8(2)3)14(17)22/h8-10,12-13H,7H2,1-6H3,(H2,17,22)(H,18,24)(H,19,21)(H,20,23)/t9-,10-,12-,13-/m0/s1
InChIKeyOOFHYZVBBZSLMW-UKJIMTQDSA-N
XLogP-0.33
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide with MolForge

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Related Compounds

2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
5-acetamido-N'-[5-amino-1-[[(2S,3R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-oxohexanediamide
CID 135184166
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18254684
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702651

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide (CID 101137791) is (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The InChIKey is OOFHYZVBBZSLMW-UKJIMTQDSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-7-9(4)13(19-11(6)21)16(24)18-10(5)15(23)20-12(8(2)3)14(17)22/h8-10,12-13H,7H2,1-6H3,(H2,17,22)(H,18,24)(H,19,21)(H,20,23)/t9-,10-,12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 342.44 g/mol, XLogP of -0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 101137791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).