(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C17H34N2O6 — CID 118606197

IUPAC(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC[C@H](O)CN(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C[C@@H](C)O
InChIInChI=1S/C17H34N2O6/c1-12(20)10-19(11-13(2)21)9-7-6-8-14(15(22)23)18-16(24)25-17(3,4)5/h12-14,20-21H,6-11H2,1-5H3,(H,18,24)(H,22,23)/t12-,13+,14-/m0/s1
InChIKeyNPBLYTRSNUUECR-MJBXVCDLSA-N
MW362.47 g/mol
LogP1.20
Rot. Bonds11

About (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 118606197) has the molecular formula C17H34N2O6 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID118606197
Molecular FormulaC17H34N2O6
Molecular Weight362.47 g/mol
Exact Mass362.24
IUPAC Name(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC[C@H](O)CN(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C[C@@H](C)O
InChIInChI=1S/C17H34N2O6/c1-12(20)10-19(11-13(2)21)9-7-6-8-14(15(22)23)18-16(24)25-17(3,4)5/h12-14,20-21H,6-11H2,1-5H3,(H,18,24)(H,22,23)/t12-,13+,14-/m0/s1
InChIKeyNPBLYTRSNUUECR-MJBXVCDLSA-N
XLogP1.20
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 123133986
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 118606197) is (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is C[C@H](O)CN(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C[C@@H](C)O.
What is the InChIKey of (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is NPBLYTRSNUUECR-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H34N2O6/c1-12(20)10-19(11-13(2)21)9-7-6-8-14(15(22)23)18-16(24)25-17(3,4)5/h12-14,20-21H,6-11H2,1-5H3,(H,18,24)(H,22,23)/t12-,13+,14-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 362.47 g/mol, XLogP of 1.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 118606197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).