(2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide

C17H33N3O2 — CID 146203924

IUPAC(2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide
SMILESC=C(C)[C@H](NC(C)C)C(=O)N[C@@H](CCCCN)C(=O)C(C)C
InChIInChI=1S/C17H33N3O2/c1-11(2)15(19-13(5)6)17(22)20-14(9-7-8-10-18)16(21)12(3)4/h12-15,19H,1,7-10,18H2,2-6H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyCMRNXSJTELHVDL-GJZGRUSLSA-N
MW311.47 g/mol
LogP1.77
Rot. Bonds11

About (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide

(2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide (PubChem CID 146203924) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide
PubChem CID146203924
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name(2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide
SMILESC=C(C)[C@H](NC(C)C)C(=O)N[C@@H](CCCCN)C(=O)C(C)C
InChIInChI=1S/C17H33N3O2/c1-11(2)15(19-13(5)6)17(22)20-14(9-7-8-10-18)16(21)12(3)4/h12-15,19H,1,7-10,18H2,2-6H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyCMRNXSJTELHVDL-GJZGRUSLSA-N
XLogP1.77
TPSA84.22 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 ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide?
The IUPAC name of (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide (CID 146203924) is (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide.
What is the SMILES notation for (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide?
The canonical SMILES for (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide is C=C(C)[C@H](NC(C)C)C(=O)N[C@@H](CCCCN)C(=O)C(C)C.
What is the InChIKey of (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide?
The InChIKey is CMRNXSJTELHVDL-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-11(2)15(19-13(5)6)17(22)20-14(9-7-8-10-18)16(21)12(3)4/h12-15,19H,1,7-10,18H2,2-6H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide?
(2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide has a molecular weight of 311.47 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)but-3-enamide is sourced from PubChem (CID 146203924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).