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

C17H25N3O2 — CID 50938788

IUPAC(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
SMILESCCNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](C)N
InChIInChI=1S/C17H25N3O2/c1-3-19-16(21)12-11-15(20-17(22)13(2)18)10-9-14-7-5-4-6-8-14/h4-8,11-13,15H,3,9-10,18H2,1-2H3,(H,19,21)(H,20,22)/b12-11+/t13-,15-/m0/s1
InChIKeyFPKCMFFGAHWZGP-BJKSPJJASA-N
MW303.41 g/mol
LogP1.14
Rot. Bonds8

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

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide (PubChem CID 50938788) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
PubChem CID50938788
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
SMILESCCNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](C)N
InChIInChI=1S/C17H25N3O2/c1-3-19-16(21)12-11-15(20-17(22)13(2)18)10-9-14-7-5-4-6-8-14/h4-8,11-13,15H,3,9-10,18H2,1-2H3,(H,19,21)(H,20,22)/b12-11+/t13-,15-/m0/s1
InChIKeyFPKCMFFGAHWZGP-BJKSPJJASA-N
XLogP1.14
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]-6-phenyl-N-propylhex-2-enamide
CID 50938680
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67775138
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773918
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
CID 86666400
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide (CID 50938788) is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide is CCNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](C)N.
What is the InChIKey of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide?
The InChIKey is FPKCMFFGAHWZGP-BJKSPJJASA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-19-16(21)12-11-15(20-17(22)13(2)18)10-9-14-7-5-4-6-8-14/h4-8,11-13,15H,3,9-10,18H2,1-2H3,(H,19,21)(H,20,22)/b12-11+/t13-,15-/m0/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide?
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide has a molecular weight of 303.41 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide is sourced from PubChem (CID 50938788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).