[6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid

C17H35N3O5 — CID 87726937

IUPAC[6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid
SMILESCOC[C@@H](O)CN(CCCC(NC(=O)O)C(C)(C)C)C(=O)NC(C)C
InChIInChI=1S/C17H35N3O5/c1-12(2)18-15(22)20(10-13(21)11-25-6)9-7-8-14(17(3,4)5)19-16(23)24/h12-14,19,21H,7-11H2,1-6H3,(H,18,22)(H,23,24)/t13-,14?/m0/s1
InChIKeyLUUHAOSJKZHLFB-LSLKUGRBSA-N
MW361.48 g/mol
LogP1.88
Rot. Bonds10

About [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid

[6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid (PubChem CID 87726937) has the molecular formula C17H35N3O5 and a molecular weight of 361.48 g/mol. Its IUPAC name is [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid
PubChem CID87726937
Molecular FormulaC17H35N3O5
Molecular Weight361.48 g/mol
Exact Mass361.26
IUPAC Name[6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid
SMILESCOC[C@@H](O)CN(CCCC(NC(=O)O)C(C)(C)C)C(=O)NC(C)C
InChIInChI=1S/C17H35N3O5/c1-12(2)18-15(22)20(10-13(21)11-25-6)9-7-8-14(17(3,4)5)19-16(23)24/h12-14,19,21H,7-11H2,1-6H3,(H,18,22)(H,23,24)/t13-,14?/m0/s1
InChIKeyLUUHAOSJKZHLFB-LSLKUGRBSA-N
XLogP1.88
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid?
The IUPAC name of [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid (CID 87726937) is [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid.
What is the SMILES notation for [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid?
The canonical SMILES for [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid is COC[C@@H](O)CN(CCCC(NC(=O)O)C(C)(C)C)C(=O)NC(C)C.
What is the InChIKey of [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid?
The InChIKey is LUUHAOSJKZHLFB-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H35N3O5/c1-12(2)18-15(22)20(10-13(21)11-25-6)9-7-8-14(17(3,4)5)19-16(23)24/h12-14,19,21H,7-11H2,1-6H3,(H,18,22)(H,23,24)/t13-,14?/m0/s1.
What are the key properties of [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid?
[6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid has a molecular weight of 361.48 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-2-hydroxy-3-methoxypropyl]-(propan-2-ylcarbamoyl)amino]-2,2-dimethylhexan-3-yl]carbamic acid is sourced from PubChem (CID 87726937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).