(2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide

C14H27N3O3 — CID 139590256

IUPAC(2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C14H27N3O3/c1-6-9(4)12(16-10(5)18)14(20)17-11(13(15)19)7-8(2)3/h8-9,11-12H,6-7H2,1-5H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,11-,12-/m0/s1
InChIKeyTXPWUMZDOQMDFF-DLOVCJGASA-N
MW285.39 g/mol
LogP0.55
Rot. Bonds8

About (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 139590256) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
PubChem CID139590256
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C14H27N3O3/c1-6-9(4)12(16-10(5)18)14(20)17-11(13(15)19)7-8(2)3/h8-9,11-12H,6-7H2,1-5H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,11-,12-/m0/s1
InChIKeyTXPWUMZDOQMDFF-DLOVCJGASA-N
XLogP0.55
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide (CID 139590256) is (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
The InChIKey is TXPWUMZDOQMDFF-DLOVCJGASA-N. The full InChI is InChI=1S/C14H27N3O3/c1-6-9(4)12(16-10(5)18)14(20)17-11(13(15)19)7-8(2)3/h8-9,11-12H,6-7H2,1-5H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
(2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 285.39 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 139590256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).