benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid

C22H36N2O4 — CID 18645448

IUPACbenzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid
SMILESCCCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H36N2O4/c1-7-13-24(21(27)28-22(4,5)6)19(14-17(2)3)16-23(20(25)26)15-18-11-9-8-10-12-18/h8-12,17,19H,7,13-16H2,1-6H3,(H,25,26)/t19-/m0/s1
InChIKeyCQKFUXPUNLFOPS-IBGZPJMESA-N
MW392.54 g/mol
LogP5.23
Rot. Bonds9

About benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid

benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid (PubChem CID 18645448) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid
PubChem CID18645448
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Namebenzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid
SMILESCCCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H36N2O4/c1-7-13-24(21(27)28-22(4,5)6)19(14-17(2)3)16-23(20(25)26)15-18-11-9-8-10-12-18/h8-12,17,19H,7,13-16H2,1-6H3,(H,25,26)/t19-/m0/s1
InChIKeyCQKFUXPUNLFOPS-IBGZPJMESA-N
XLogP5.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid?
The IUPAC name of benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid (CID 18645448) is benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid is CCCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)CN(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid?
The InChIKey is CQKFUXPUNLFOPS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H36N2O4/c1-7-13-24(21(27)28-22(4,5)6)19(14-17(2)3)16-23(20(25)26)15-18-11-9-8-10-12-18/h8-12,17,19H,7,13-16H2,1-6H3,(H,25,26)/t19-/m0/s1.
What are the key properties of benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid?
benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid has a molecular weight of 392.54 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid is sourced from PubChem (CID 18645448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).