tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

C16H32N2O5 — CID 57434488

IUPACtert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO)CCCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O5/c1-15(2,3)18(14(21)22)10-8-7-9-12(11-19)17-13(20)23-16(4,5)6/h12,19H,7-11H2,1-6H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyRSMMWCYHZMGHOR-LBPRGKRZSA-N
MW332.44 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (PubChem CID 57434488) has the molecular formula C16H32N2O5 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
PubChem CID57434488
Molecular FormulaC16H32N2O5
Molecular Weight332.44 g/mol
Exact Mass332.23
IUPAC Nametert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO)CCCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O5/c1-15(2,3)18(14(21)22)10-8-7-9-12(11-19)17-13(20)23-16(4,5)6/h12,19H,7-11H2,1-6H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyRSMMWCYHZMGHOR-LBPRGKRZSA-N
XLogP2.82
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
CID 87188948
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl-[(3R)-4-hydroxy-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69440258
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The IUPAC name of tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (CID 57434488) is tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is CC(C)(C)OC(=O)N[C@H](CO)CCCCN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The InChIKey is RSMMWCYHZMGHOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H32N2O5/c1-15(2,3)18(14(21)22)10-8-7-9-12(11-19)17-13(20)23-16(4,5)6/h12,19H,7-11H2,1-6H3,(H,17,20)(H,21,22)/t12-/m0/s1.
What are the key properties of tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid has a molecular weight of 332.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is sourced from PubChem (CID 57434488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).