(2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide

C15H27N3O3 — CID 171517023

IUPAC(2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide
SMILESC=CC(=O)N(CC)CCCC(=O)N(C)[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C15H27N3O3/c1-6-12(19)18(7-2)10-8-9-13(20)17(5)14(11(3)4)15(16)21/h6,11,14H,1,7-10H2,2-5H3,(H2,16,21)/t14-/m1/s1
InChIKeyFHBWTSPSMXZTAX-CQSZACIVSA-N
MW297.40 g/mol
LogP0.77
Rot. Bonds9

About (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide

(2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide (PubChem CID 171517023) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide
PubChem CID171517023
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide
SMILESC=CC(=O)N(CC)CCCC(=O)N(C)[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C15H27N3O3/c1-6-12(19)18(7-2)10-8-9-13(20)17(5)14(11(3)4)15(16)21/h6,11,14H,1,7-10H2,2-5H3,(H2,16,21)/t14-/m1/s1
InChIKeyFHBWTSPSMXZTAX-CQSZACIVSA-N
XLogP0.77
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.77
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

(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
CID 90734779
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 167202184
(2S)-2-amino-3-methyl-N,N-bis(prop-2-enyl)butanamide
CID 28197686
(2R)-3-methyl-2-(2-methylprop-2-enoylamino)-N-pentan-3-ylbutanamide
CID 21110189
(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide
CID 21308394
N-(2-amino-2-oxoethyl)-3-methyl-2-(2-methylprop-2-enoylamino)butanamide
CID 53657615
(2S)-3-methyl-2-(2-methylprop-2-enoylamino)butanamide
CID 53683244
3-Methyl-2-(prop-2-enoylamino)butanamide
CID 53765972
(S)-2-Acrylamido-3-methylbutanamide
CID 53765973
N-(2-amino-2-oxoethyl)-N-(2-methylpropyl)prop-2-enamide
CID 54143897
N-(2-amino-2-oxoethyl)-N-butylprop-2-enamide
CID 54274810
(2S)-4-methyl-2-(prop-2-enoylamino)pentanamide
CID 54552769

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide?
The IUPAC name of (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide (CID 171517023) is (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide is C=CC(=O)N(CC)CCCC(=O)N(C)[C@@H](C(N)=O)C(C)C.
What is the InChIKey of (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide?
The InChIKey is FHBWTSPSMXZTAX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-6-12(19)18(7-2)10-8-9-13(20)17(5)14(11(3)4)15(16)21/h6,11,14H,1,7-10H2,2-5H3,(H2,16,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide?
(2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide has a molecular weight of 297.40 g/mol, XLogP of 0.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide is sourced from PubChem (CID 171517023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).