benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate

C19H26N2O3 — CID 114274705

IUPACbenzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate
SMILESC=CCN(C(=O)[C@@H](N)CC(=O)OCc1ccccc1)C1CCCC1
InChIInChI=1S/C19H26N2O3/c1-2-12-21(16-10-6-7-11-16)19(23)17(20)13-18(22)24-14-15-8-4-3-5-9-15/h2-5,8-9,16-17H,1,6-7,10-14,20H2/t17-/m0/s1
InChIKeyUTLHLMWBSOMFLO-KRWDZBQOSA-N
MW330.43 g/mol
LogP2.40
Rot. Bonds8

About benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate

benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate (PubChem CID 114274705) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate
PubChem CID114274705
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namebenzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate
SMILESC=CCN(C(=O)[C@@H](N)CC(=O)OCc1ccccc1)C1CCCC1
InChIInChI=1S/C19H26N2O3/c1-2-12-21(16-10-6-7-11-16)19(23)17(20)13-18(22)24-14-15-8-4-3-5-9-15/h2-5,8-9,16-17H,1,6-7,10-14,20H2/t17-/m0/s1
InChIKeyUTLHLMWBSOMFLO-KRWDZBQOSA-N
XLogP2.40
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-cyclopentyl-3-(4-hydroxyphenyl)-N-prop-2-enylpropanamide
CID 104904891
3-amino-N-cyclopentyl-2-phenyl-N-prop-2-enylpropanamide
CID 62877146
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
(2S)-2-amino-N-cyclopentyl-N-prop-2-enylpropanamide
CID 61145863
2-amino-N-cyclopentyl-2-(4-methylphenyl)-N-prop-2-enylacetamide
CID 106312192
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
benzyl 2-[cyclohexyl-(2-hydroxyacetyl)amino]acetate
CID 69287668
(2R)-2-amino-N-cyclopentyl-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 78985362
benzyl but-3-enoate
CID 11019385
2-amino-N-cyclopentyl-3-methyl-N-prop-2-enylbutanamide
CID 60947968

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate (CID 114274705) is benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate is C=CCN(C(=O)[C@@H](N)CC(=O)OCc1ccccc1)C1CCCC1.
What is the InChIKey of benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate?
The InChIKey is UTLHLMWBSOMFLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-2-12-21(16-10-6-7-11-16)19(23)17(20)13-18(22)24-14-15-8-4-3-5-9-15/h2-5,8-9,16-17H,1,6-7,10-14,20H2/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate has a molecular weight of 330.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[cyclopentyl(prop-2-enyl)amino]-4-oxobutanoate is sourced from PubChem (CID 114274705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).