(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide

C19H29N3O3 — CID 50939833

IUPAC(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CC(C)(C)C)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C19H29N3O3/c1-13(20)18(24)22-15(12-19(2,3)4)8-11-17(23)21-14-6-9-16(25-5)10-7-14/h6-11,13,15H,12,20H2,1-5H3,(H,21,23)(H,22,24)/b11-8+/t13-,15+/m0/s1
InChIKeyLTKGIILNRWQDKF-IVHIMIEMSA-N
MW347.46 g/mol
LogP2.46
Rot. Bonds7

About (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide (PubChem CID 50939833) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
PubChem CID50939833
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CC(C)(C)C)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C19H29N3O3/c1-13(20)18(24)22-15(12-19(2,3)4)8-11-17(23)21-14-6-9-16(25-5)10-7-14/h6-11,13,15H,12,20H2,1-5H3,(H,21,23)(H,22,24)/b11-8+/t13-,15+/m0/s1
InChIKeyLTKGIILNRWQDKF-IVHIMIEMSA-N
XLogP2.46
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide
CID 67772698
(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid
CID 67773432
4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
CID 123902495
(E)-N-(4-methoxyphenyl)-4-methylpent-2-enamide
CID 127125735
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772976
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide (CID 50939833) is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide is COc1ccc(NC(=O)/C=C/[C@H](CC(C)(C)C)NC(=O)[C@H](C)N)cc1.
What is the InChIKey of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide?
The InChIKey is LTKGIILNRWQDKF-IVHIMIEMSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(20)18(24)22-15(12-19(2,3)4)8-11-17(23)21-14-6-9-16(25-5)10-7-14/h6-11,13,15H,12,20H2,1-5H3,(H,21,23)(H,22,24)/b11-8+/t13-,15+/m0/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide?
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide is sourced from PubChem (CID 50939833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).