(2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide

C14H27N3O2 — CID 170208483

IUPAC(2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide
SMILESC=CC(=O)N(CC)CCCN(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C14H27N3O2/c1-6-12(18)17(7-2)10-8-9-16(5)13(11(3)4)14(15)19/h6,11,13H,1,7-10H2,2-5H3,(H2,15,19)/t13-/m0/s1
InChIKeyYPFAOUWQGPBCSB-ZDUSSCGKSA-N
MW269.39 g/mol
LogP0.85
Rot. Bonds9

About (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide

(2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide (PubChem CID 170208483) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide
PubChem CID170208483
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name(2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide
SMILESC=CC(=O)N(CC)CCCN(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C14H27N3O2/c1-6-12(18)17(7-2)10-8-9-16(5)13(11(3)4)14(15)19/h6,11,13H,1,7-10H2,2-5H3,(H2,15,19)/t13-/m0/s1
InChIKeyYPFAOUWQGPBCSB-ZDUSSCGKSA-N
XLogP0.85
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.85
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

2-[butyl(methyl)amino]-3-methylbutanamide
CID 82040476
N-[3-(diethylamino)propyl]-N-ethylprop-2-enamide
CID 102991803
N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
(2Z,4E)-N'-ethyl-N'-[3-[ethyl(prop-2-enoyl)amino]propyl]-N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]hexa-2,4-dienediamide
CID 135296269
N-(3-aminopropyl)-N-propylprop-2-enamide
CID 150203035
6-[ethyl(prop-2-enoyl)amino]hexylphosphonic acid
CID 102525241
N-ethyl-N-(2-oxoethyl)prop-2-enamide
CID 90459922
N-ethyl-N-[2-[2-[2-[ethyl(prop-2-enoyl)amino]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 101483878
9-[ethyl(prop-2-enoyl)amino]nonyl dihydrogen phosphate
CID 142375192
2-(dimethylamino)-3-methylbutanamide;prop-2-enal
CID 169183599
N-[2-[ethyl(prop-2-enoyl)amino]ethyl]prop-2-enamide
CID 118586506
2-[3-aminopropyl(methyl)amino]-N,N-diethylpropanamide
CID 43116469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide (CID 170208483) is (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide is C=CC(=O)N(CC)CCCN(C)[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide?
The InChIKey is YPFAOUWQGPBCSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-6-12(18)17(7-2)10-8-9-16(5)13(11(3)4)14(15)19/h6,11,13H,1,7-10H2,2-5H3,(H2,15,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide?
(2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide has a molecular weight of 269.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[ethyl(prop-2-enoyl)amino]propyl-methylamino]-3-methylbutanamide is sourced from PubChem (CID 170208483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).