(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide

C17H23N3O3 — CID 67772698

IUPAC(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(NC(=O)C=C[C@@H](NC(=O)[C@H](C)N)C2CC2)cc1
InChIInChI=1S/C17H23N3O3/c1-11(18)17(22)20-15(12-3-4-12)9-10-16(21)19-13-5-7-14(23-2)8-6-13/h5-12,15H,3-4,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,15+/m0/s1
InChIKeyBINCPGKIPMUZJF-XHDPSFHLSA-N
MW317.39 g/mol
LogP1.43
Rot. Bonds7

About (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide (PubChem CID 67772698) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide
PubChem CID67772698
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(NC(=O)C=C[C@@H](NC(=O)[C@H](C)N)C2CC2)cc1
InChIInChI=1S/C17H23N3O3/c1-11(18)17(22)20-15(12-3-4-12)9-10-16(21)19-13-5-7-14(23-2)8-6-13/h5-12,15H,3-4,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,15+/m0/s1
InChIKeyBINCPGKIPMUZJF-XHDPSFHLSA-N
XLogP1.43
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.43
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

4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
CID 123902495
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
(E)-N-(4-methoxyphenyl)-4-methylpent-2-enamide
CID 127125735
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
N-(4-methoxyphenyl)-2-(oxan-4-yl)propanamide
CID 110876397
(2S)-2-amino-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide;hydrochloride
CID 119305650
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide?
The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide (CID 67772698) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide?
The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide is COc1ccc(NC(=O)C=C[C@@H](NC(=O)[C@H](C)N)C2CC2)cc1.
What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide?
The InChIKey is BINCPGKIPMUZJF-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11(18)17(22)20-15(12-3-4-12)9-10-16(21)19-13-5-7-14(23-2)8-6-13/h5-12,15H,3-4,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,15+/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide?
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide has a molecular weight of 317.39 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 67772698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).