2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide

C20H31N3O2 — CID 66657922

IUPAC2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
SMILESCC(C)CC(N)C(=O)N[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H31N3O2/c1-14(2)12-17(21)20(25)23-18(15(3)4)13-22-19(24)11-10-16-8-6-5-7-9-16/h5-11,14-15,17-18H,12-13,21H2,1-4H3,(H,22,24)(H,23,25)/b11-10+/t17?,18-/m1/s1
InChIKeyWWBOEBSMZZGRLB-MVLWAOOUSA-N
MW345.49 g/mol
LogP2.33
Rot. Bonds9

About 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide

2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide (PubChem CID 66657922) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
PubChem CID66657922
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
SMILESCC(C)CC(N)C(=O)N[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H31N3O2/c1-14(2)12-17(21)20(25)23-18(15(3)4)13-22-19(24)11-10-16-8-6-5-7-9-16/h5-11,14-15,17-18H,12-13,21H2,1-4H3,(H,22,24)(H,23,25)/b11-10+/t17?,18-/m1/s1
InChIKeyWWBOEBSMZZGRLB-MVLWAOOUSA-N
XLogP2.33
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.33
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)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide
CID 66657873
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
(2S)-2-amino-4-methyl-N-(2-phenylethenyl)pentanamide;hydrochloride
CID 174418018
(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
N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride
CID 69039299
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide
CID 123890743
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate
CID 66657849
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
CID 139062706
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide
CID 129447738

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
The IUPAC name of 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide (CID 66657922) is 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide.
What is the SMILES notation for 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
The canonical SMILES for 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide is CC(C)CC(N)C(=O)N[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
The InChIKey is WWBOEBSMZZGRLB-MVLWAOOUSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(2)12-17(21)20(25)23-18(15(3)4)13-22-19(24)11-10-16-8-6-5-7-9-16/h5-11,14-15,17-18H,12-13,21H2,1-4H3,(H,22,24)(H,23,25)/b11-10+/t17?,18-/m1/s1.
What are the key properties of 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide has a molecular weight of 345.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide is sourced from PubChem (CID 66657922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).