benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H36N2O5 — CID 18659604

IUPACbenzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(OC)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H36N2O5/c1-15(2)12-18(24-22(26)29-14-17-10-8-7-9-11-17)20(25)23-19(13-16(3)4)21(27-5)28-6/h7-11,15-16,18-19,21H,12-14H2,1-6H3,(H,23,25)(H,24,26)/t18-,19?/m0/s1
InChIKeyZIRFGXHBZPFBFW-OYKVQYDMSA-N
MW408.54 g/mol
LogP3.48
Rot. Bonds12

About benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18659604) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18659604
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Namebenzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(OC)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H36N2O5/c1-15(2)12-18(24-22(26)29-14-17-10-8-7-9-11-17)20(25)23-19(13-16(3)4)21(27-5)28-6/h7-11,15-16,18-19,21H,12-14H2,1-6H3,(H,23,25)(H,24,26)/t18-,19?/m0/s1
InChIKeyZIRFGXHBZPFBFW-OYKVQYDMSA-N
XLogP3.48
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18659604) is benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is COC(OC)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZIRFGXHBZPFBFW-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-15(2)12-18(24-22(26)29-14-17-10-8-7-9-11-17)20(25)23-19(13-16(3)4)21(27-5)28-6/h7-11,15-16,18-19,21H,12-14H2,1-6H3,(H,23,25)(H,24,26)/t18-,19?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 408.54 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18659604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).