benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C18H28N2O4 — CID 143731224

IUPACbenzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCCCCC(C(=O)OCc1ccccc1)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-5-6-12-15(20(19)17(22)24-18(2,3)4)16(21)23-13-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13,19H2,1-4H3
InChIKeyYHUWLTSGNBMZSC-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.40
Rot. Bonds7

About benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 143731224) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID143731224
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namebenzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCCCCC(C(=O)OCc1ccccc1)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-5-6-12-15(20(19)17(22)24-18(2,3)4)16(21)23-13-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13,19H2,1-4H3
InChIKeyYHUWLTSGNBMZSC-UHFFFAOYSA-N
XLogP3.40
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
benzyl 2-butylhexanoate
CID 175287311
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 88742479
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 123263699
benzyl 2-decyldodecanoate
CID 129279401

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 143731224) is benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is CCCCC(C(=O)OCc1ccccc1)N(N)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is YHUWLTSGNBMZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-5-6-12-15(20(19)17(22)24-18(2,3)4)16(21)23-13-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13,19H2,1-4H3.
What are the key properties of benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 336.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 143731224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).