tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid

C16H30N2O5 — CID 68706816

IUPACtert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid
SMILESCN(C[C@H]([C@@H](O)C1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H30N2O5/c1-16(2,3)18(15(22)23)12(10-17(4)14(20)21)13(19)11-8-6-5-7-9-11/h11-13,19H,5-10H2,1-4H3,(H,20,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyKBEZMTPOYYBQDV-OLZOCXBDSA-N
MW330.43 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid

tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid (PubChem CID 68706816) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid
PubChem CID68706816
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid
SMILESCN(C[C@H]([C@@H](O)C1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H30N2O5/c1-16(2,3)18(15(22)23)12(10-17(4)14(20)21)13(19)11-8-6-5-7-9-11/h11-13,19H,5-10H2,1-4H3,(H,20,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyKBEZMTPOYYBQDV-OLZOCXBDSA-N
XLogP2.68
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid (CID 68706816) is tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid is CN(C[C@H]([C@@H](O)C1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid?
The InChIKey is KBEZMTPOYYBQDV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-16(2,3)18(15(22)23)12(10-17(4)14(20)21)13(19)11-8-6-5-7-9-11/h11-13,19H,5-10H2,1-4H3,(H,20,21)(H,22,23)/t12-,13+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid?
tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid has a molecular weight of 330.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-3-[carboxy(methyl)amino]-1-cyclohexyl-1-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 68706816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).