(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide

C18H27N3O2 — CID 50938680

IUPAC(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
SMILESCCCNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](C)N
InChIInChI=1S/C18H27N3O2/c1-3-13-20-17(22)12-11-16(21-18(23)14(2)19)10-9-15-7-5-4-6-8-15/h4-8,11-12,14,16H,3,9-10,13,19H2,1-2H3,(H,20,22)(H,21,23)/b12-11+/t14-,16-/m0/s1
InChIKeyGKXWPUZXJTYZKI-FCBZUWDESA-N
MW317.43 g/mol
LogP1.53
Rot. Bonds9

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

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide (PubChem CID 50938680) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
PubChem CID50938680
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
SMILESCCCNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](C)N
InChIInChI=1S/C18H27N3O2/c1-3-13-20-17(22)12-11-16(21-18(23)14(2)19)10-9-15-7-5-4-6-8-15/h4-8,11-12,14,16H,3,9-10,13,19H2,1-2H3,(H,20,22)(H,21,23)/b12-11+/t14-,16-/m0/s1
InChIKeyGKXWPUZXJTYZKI-FCBZUWDESA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.53
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]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
(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
(2S)-2-amino-N-(1-phenylpentan-2-yl)propanamide
CID 119317190
7-phenyl-N-propylhepta-2,4-dienamide
CID 123644978
2-chloro-4-phenyl-N-propylbutanamide
CID 62879556

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide (CID 50938680) is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide is CCCNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](C)N.
What is the InChIKey of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide?
The InChIKey is GKXWPUZXJTYZKI-FCBZUWDESA-N. The full InChI is InChI=1S/C18H27N3O2/c1-3-13-20-17(22)12-11-16(21-18(23)14(2)19)10-9-15-7-5-4-6-8-15/h4-8,11-12,14,16H,3,9-10,13,19H2,1-2H3,(H,20,22)(H,21,23)/b12-11+/t14-,16-/m0/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide?
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide has a molecular weight of 317.43 g/mol, XLogP of 1.53, 9 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]-6-phenyl-N-propylhex-2-enamide is sourced from PubChem (CID 50938680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).