(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide

C14H25N3O3 — CID 167202344

IUPAC(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide
SMILESC=CC(=O)N(C)CCCC(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C14H25N3O3/c1-6-11(18)16(4)9-7-8-12(19)17(5)13(10(2)3)14(15)20/h6,10,13H,1,7-9H2,2-5H3,(H2,15,20)/t13-/m0/s1
InChIKeyOZIZAPVGWDUTHS-ZDUSSCGKSA-N
MW283.37 g/mol
LogP0.38
Rot. Bonds8

About (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide

(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide (PubChem CID 167202344) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide
PubChem CID167202344
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide
SMILESC=CC(=O)N(C)CCCC(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C14H25N3O3/c1-6-11(18)16(4)9-7-8-12(19)17(5)13(10(2)3)14(15)20/h6,10,13H,1,7-9H2,2-5H3,(H2,15,20)/t13-/m0/s1
InChIKeyOZIZAPVGWDUTHS-ZDUSSCGKSA-N
XLogP0.38
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.38
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 (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide (CID 167202344) is (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide is C=CC(=O)N(C)CCCC(=O)N(C)[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?
The InChIKey is OZIZAPVGWDUTHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-6-11(18)16(4)9-7-8-12(19)17(5)13(10(2)3)14(15)20/h6,10,13H,1,7-9H2,2-5H3,(H2,15,20)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?
(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide has a molecular weight of 283.37 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 167202344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).