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

C17H35N3O5 — CID 86629848

IUPACtert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid
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)/t14-/m0/s1
InChIKeyQKXJBHSCJUNKCG-AWEZNQCLSA-N
MW361.48 g/mol
LogP1.97
Rot. Bonds10

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

tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid (PubChem CID 86629848) has the molecular formula C17H35N3O5 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid
PubChem CID86629848
Molecular FormulaC17H35N3O5
Molecular Weight361.48 g/mol
Exact Mass361.26
IUPAC Nametert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid
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)/t14-/m0/s1
InChIKeyQKXJBHSCJUNKCG-AWEZNQCLSA-N
XLogP1.97
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid (CID 86629848) is tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid is COC[C@@H](O)CN(CCCCN(C(=O)O)C(C)(C)C)C(=O)NC(C)C.
What is the InChIKey of tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid?
The InChIKey is QKXJBHSCJUNKCG-AWEZNQCLSA-N. 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)/t14-/m0/s1.
What are the key properties of tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid?
tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid has a molecular weight of 361.48 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]butyl]carbamic acid is sourced from PubChem (CID 86629848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).