N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate

C17H34N3O5- — CID 86629847

IUPACN-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate
SMILESCOC[C@@H](O)CN(CCCCN(C(=O)[O-])C(C)(C)C)C(=O)NC(C)C
InChIInChI=1S/C17H35N3O5/c1-13(2)18-15(22)19(11-14(21)12-25-6)9-7-8-10-20(16(23)24)17(3,4)5/h13-14,21H,7-12H2,1-6H3,(H,18,22)(H,23,24)/p-1/t14-/m0/s1
InChIKeyQKXJBHSCJUNKCG-AWEZNQCLSA-M
MW360.48 g/mol
LogP0.64
Rot. Bonds10

About N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate

N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate (PubChem CID 86629847) has the molecular formula C17H34N3O5- and a molecular weight of 360.48 g/mol. Its IUPAC name is N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate
PubChem CID86629847
Molecular FormulaC17H34N3O5-
Molecular Weight360.48 g/mol
Exact Mass360.25
IUPAC NameN-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate
SMILESCOC[C@@H](O)CN(CCCCN(C(=O)[O-])C(C)(C)C)C(=O)NC(C)C
InChIInChI=1S/C17H35N3O5/c1-13(2)18-15(22)19(11-14(21)12-25-6)9-7-8-10-20(16(23)24)17(3,4)5/h13-14,21H,7-12H2,1-6H3,(H,18,22)(H,23,24)/p-1/t14-/m0/s1
InChIKeyQKXJBHSCJUNKCG-AWEZNQCLSA-M
XLogP0.64
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate?
The IUPAC name of N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate (CID 86629847) is N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate is COC[C@@H](O)CN(CCCCN(C(=O)[O-])C(C)(C)C)C(=O)NC(C)C.
What is the InChIKey of N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate?
The InChIKey is QKXJBHSCJUNKCG-AWEZNQCLSA-M. The full InChI is InChI=1S/C17H35N3O5/c1-13(2)18-15(22)19(11-14(21)12-25-6)9-7-8-10-20(16(23)24)17(3,4)5/h13-14,21H,7-12H2,1-6H3,(H,18,22)(H,23,24)/p-1/t14-/m0/s1.
What are the key properties of N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate?
N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate has a molecular weight of 360.48 g/mol, XLogP of 0.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamate is sourced from PubChem (CID 86629847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).