(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide

C16H29N3O3 — CID 87281087

IUPAC(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide
SMILESC=C(C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)CC(C)C
InChIInChI=1S/C16H29N3O3/c1-10(2)8-13(15(17)21)19(7)16(22)12(5)18(6)14(20)9-11(3)4/h10-11,13H,5,8-9H2,1-4,6-7H3,(H2,17,21)/t13-/m0/s1
InChIKeyHNFSZQUOCDIOPV-ZDUSSCGKSA-N
MW311.43 g/mol
LogP1.36
Rot. Bonds8

About (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide

(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide (PubChem CID 87281087) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide
PubChem CID87281087
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide
SMILESC=C(C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)CC(C)C
InChIInChI=1S/C16H29N3O3/c1-10(2)8-13(15(17)21)19(7)16(22)12(5)18(6)14(20)9-11(3)4/h10-11,13H,5,8-9H2,1-4,6-7H3,(H2,17,21)/t13-/m0/s1
InChIKeyHNFSZQUOCDIOPV-ZDUSSCGKSA-N
XLogP1.36
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-N,3-dimethylbutanamide
CID 121479139
(2S)-2-[3-[butanoyl(methyl)amino]prop-1-en-2-yl-methylamino]-4-methylpentanamide
CID 90397090
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-hydroxyacetyl]-methylamino]-4-methylpentanamide
CID 90429913
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 87389517
(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide
CID 118906998
N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-methyl-2-phenylbenzamide
CID 68728016
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
CID 118882604
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methyl-2-phenylbenzamide
CID 68728242
N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methyl-2-phenylbenzamide
CID 68726081
2-(dimethylamino)-4-methylpent-4-enamide
CID 13149597
N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide
CID 123648667

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide (CID 87281087) is (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide is C=C(C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)CC(C)C.
What is the InChIKey of (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide?
The InChIKey is HNFSZQUOCDIOPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-10(2)8-13(15(17)21)19(7)16(22)12(5)18(6)14(20)9-11(3)4/h10-11,13H,5,8-9H2,1-4,6-7H3,(H2,17,21)/t13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide?
(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide has a molecular weight of 311.43 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide is sourced from PubChem (CID 87281087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).