benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C18H28N2O4 — CID 70245619

IUPACbenzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-12-8-7-11-15(19)16(21)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22)
InChIKeyVFBUSCJNDZDRIB-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.75
Rot. Bonds8

About benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 70245619) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID70245619
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namebenzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-12-8-7-11-15(19)16(21)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22)
InChIKeyVFBUSCJNDZDRIB-UHFFFAOYSA-N
XLogP2.75
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 70245619) is benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCC(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is VFBUSCJNDZDRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-12-8-7-11-15(19)16(21)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22).
What are the key properties of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 336.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 70245619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).