(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid

C14H25NO7 — CID 89439150

IUPAC(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCCO)C(=O)O)C(=O)O
InChIInChI=1S/C14H25NO7/c1-14(2,3)22-13(21)15-10(12(19)20)7-6-9(11(17)18)5-4-8-16/h9-10,16H,4-8H2,1-3H3,(H,15,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeySCZYQBADBWUOMW-AXDSSHIGSA-N
MW319.35 g/mol
LogP1.22
Rot. Bonds9

About (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid

(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid (PubChem CID 89439150) has the molecular formula C14H25NO7 and a molecular weight of 319.35 g/mol. Its IUPAC name is (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid.

Molecular Properties

Compound Name(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
PubChem CID89439150
Molecular FormulaC14H25NO7
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCCO)C(=O)O)C(=O)O
InChIInChI=1S/C14H25NO7/c1-14(2,3)22-13(21)15-10(12(19)20)7-6-9(11(17)18)5-4-8-16/h9-10,16H,4-8H2,1-3H3,(H,15,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeySCZYQBADBWUOMW-AXDSSHIGSA-N
XLogP1.22
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid with MolForge

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Related Compounds

(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 87349721
(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
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
9-methoxy-5,9-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoic acid
CID 170880719

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
The IUPAC name of (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid (CID 89439150) is (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid.
What is the SMILES notation for (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
The canonical SMILES for (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid is CC(C)(C)OC(=O)N[C@@H](CCC(CCCO)C(=O)O)C(=O)O.
What is the InChIKey of (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
The InChIKey is SCZYQBADBWUOMW-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H25NO7/c1-14(2,3)22-13(21)15-10(12(19)20)7-6-9(11(17)18)5-4-8-16/h9-10,16H,4-8H2,1-3H3,(H,15,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid?
(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid has a molecular weight of 319.35 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid is sourced from PubChem (CID 89439150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).