(2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide

C17H33N3O2 — CID 155453313

IUPAC(2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide
SMILESC=C(C)NCCCC(NC(=O)[C@@H](NC(C)C)C(C)C)C(C)=O
InChIInChI=1S/C17H33N3O2/c1-11(2)16(19-13(5)6)17(22)20-15(14(7)21)9-8-10-18-12(3)4/h11,13,15-16,18-19H,3,8-10H2,1-2,4-7H3,(H,20,22)/t15?,16-/m0/s1
InChIKeySXTILYGXMMQNLS-LYKKTTPLSA-N
MW311.47 g/mol
LogP1.99
Rot. Bonds11

About (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide

(2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide (PubChem CID 155453313) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide
PubChem CID155453313
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name(2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide
SMILESC=C(C)NCCCC(NC(=O)[C@@H](NC(C)C)C(C)C)C(C)=O
InChIInChI=1S/C17H33N3O2/c1-11(2)16(19-13(5)6)17(22)20-15(14(7)21)9-8-10-18-12(3)4/h11,13,15-16,18-19H,3,8-10H2,1-2,4-7H3,(H,20,22)/t15?,16-/m0/s1
InChIKeySXTILYGXMMQNLS-LYKKTTPLSA-N
XLogP1.99
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide (CID 155453313) is (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide is C=C(C)NCCCC(NC(=O)[C@@H](NC(C)C)C(C)C)C(C)=O.
What is the InChIKey of (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide?
The InChIKey is SXTILYGXMMQNLS-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-11(2)16(19-13(5)6)17(22)20-15(14(7)21)9-8-10-18-12(3)4/h11,13,15-16,18-19H,3,8-10H2,1-2,4-7H3,(H,20,22)/t15?,16-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide?
(2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide has a molecular weight of 311.47 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[2-oxo-6-(prop-1-en-2-ylamino)hexan-3-yl]-2-(propan-2-ylamino)butanamide is sourced from PubChem (CID 155453313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).