(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide

C16H23N3O2 — CID 66657873

IUPAC(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide
SMILESCC(C)[C@@H](CNC(=O)/C=C/c1ccccc1)NC(=O)CN
InChIInChI=1S/C16H23N3O2/c1-12(2)14(19-16(21)10-17)11-18-15(20)9-8-13-6-4-3-5-7-13/h3-9,12,14H,10-11,17H2,1-2H3,(H,18,20)(H,19,21)/b9-8+/t14-/m1/s1
InChIKeyALJOSHUNZKTVAA-MYSGNRETSA-N
MW289.38 g/mol
LogP0.92
Rot. Bonds7

About (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide

(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide (PubChem CID 66657873) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide
PubChem CID66657873
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide
SMILESCC(C)[C@@H](CNC(=O)/C=C/c1ccccc1)NC(=O)CN
InChIInChI=1S/C16H23N3O2/c1-12(2)14(19-16(21)10-17)11-18-15(20)9-8-13-6-4-3-5-7-13/h3-9,12,14H,10-11,17H2,1-2H3,(H,18,20)(H,19,21)/b9-8+/t14-/m1/s1
InChIKeyALJOSHUNZKTVAA-MYSGNRETSA-N
XLogP0.92
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.92
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

2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
CID 66657922
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
CID 139062706
(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide
CID 129447738
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
CID 11549025
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
CID 91400474
2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 174690155

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide (CID 66657873) is (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide is CC(C)[C@@H](CNC(=O)/C=C/c1ccccc1)NC(=O)CN.
What is the InChIKey of (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide?
The InChIKey is ALJOSHUNZKTVAA-MYSGNRETSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)14(19-16(21)10-17)11-18-15(20)9-8-13-6-4-3-5-7-13/h3-9,12,14H,10-11,17H2,1-2H3,(H,18,20)(H,19,21)/b9-8+/t14-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide?
(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide has a molecular weight of 289.38 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 66657873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).