benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate

C24H40N2O3 — CID 91350723

IUPACbenzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCNC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H40N2O3/c1-4-5-6-7-8-9-10-14-17-25-24(28)26-22(18-20(2)3)23(27)29-19-21-15-12-11-13-16-21/h11-13,15-16,20,22H,4-10,14,17-19H2,1-3H3,(H2,25,26,28)/t22-/m0/s1
InChIKeyWXJKKXSIRFABQO-QFIPXVFZSA-N
MW404.60 g/mol
LogP5.58
Rot. Bonds15

About benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate

benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate (PubChem CID 91350723) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
PubChem CID91350723
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Namebenzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCNC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H40N2O3/c1-4-5-6-7-8-9-10-14-17-25-24(28)26-22(18-20(2)3)23(27)29-19-21-15-12-11-13-16-21/h11-13,15-16,20,22H,4-10,14,17-19H2,1-3H3,(H2,25,26,28)/t22-/m0/s1
InChIKeyWXJKKXSIRFABQO-QFIPXVFZSA-N
XLogP5.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen
CID 145477001
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731672
benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175041987
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate (CID 91350723) is benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate is CCCCCCCCCCNC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate?
The InChIKey is WXJKKXSIRFABQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-4-5-6-7-8-9-10-14-17-25-24(28)26-22(18-20(2)3)23(27)29-19-21-15-12-11-13-16-21/h11-13,15-16,20,22H,4-10,14,17-19H2,1-3H3,(H2,25,26,28)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate?
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate has a molecular weight of 404.60 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 91350723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).