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

C22H27N3O3 — CID 50939161

IUPAC(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C22H27N3O3/c1-16(23)22(27)25-19(9-8-17-6-4-3-5-7-17)12-15-21(26)24-18-10-13-20(28-2)14-11-18/h3-7,10-16,19H,8-9,23H2,1-2H3,(H,24,26)(H,25,27)/b15-12+/t16-,19-/m0/s1
InChIKeyFRMOWUQQIIEKQV-MLHMOSTNSA-N
MW381.48 g/mol
LogP2.65
Rot. Bonds9

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

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide (PubChem CID 50939161) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
PubChem CID50939161
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C22H27N3O3/c1-16(23)22(27)25-19(9-8-17-6-4-3-5-7-17)12-15-21(26)24-18-10-13-20(28-2)14-11-18/h3-7,10-16,19H,8-9,23H2,1-2H3,(H,24,26)(H,25,27)/b15-12+/t16-,19-/m0/s1
InChIKeyFRMOWUQQIIEKQV-MLHMOSTNSA-N
XLogP2.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.65
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

methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
(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
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,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 86666411
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
CID 50938680

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide (CID 50939161) is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide is COc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)cc1.
What is the InChIKey of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
The InChIKey is FRMOWUQQIIEKQV-MLHMOSTNSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(23)22(27)25-19(9-8-17-6-4-3-5-7-17)12-15-21(26)24-18-10-13-20(28-2)14-11-18/h3-7,10-16,19H,8-9,23H2,1-2H3,(H,24,26)(H,25,27)/b15-12+/t16-,19-/m0/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide has a molecular weight of 381.48 g/mol, XLogP of 2.65, 9 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-phenylhex-2-enamide is sourced from PubChem (CID 50939161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).