(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid

C18H33NO5 — CID 70597266

IUPAC(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid
SMILESO=C(O)CCCCCC[C@H](NCC[C@H](O)C1CCCCC1)C(=O)O
InChIInChI=1S/C18H33NO5/c20-16(14-8-4-3-5-9-14)12-13-19-15(18(23)24)10-6-1-2-7-11-17(21)22/h14-16,19-20H,1-13H2,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKeyLXBFYJPGFHKQAK-HOTGVXAUSA-N
MW343.46 g/mol
LogP2.79
Rot. Bonds13

About (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid

(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid (PubChem CID 70597266) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid
PubChem CID70597266
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Name(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid
SMILESO=C(O)CCCCCC[C@H](NCC[C@H](O)C1CCCCC1)C(=O)O
InChIInChI=1S/C18H33NO5/c20-16(14-8-4-3-5-9-14)12-13-19-15(18(23)24)10-6-1-2-7-11-17(21)22/h14-16,19-20H,1-13H2,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKeyLXBFYJPGFHKQAK-HOTGVXAUSA-N
XLogP2.79
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid with MolForge

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Related Compounds

8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467
diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate
CID 3017623
2-(3-hydroxyoctylamino)nonanedioic acid
CID 88722519
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-(6-aminohexylamino)decanedioic acid
CID 140815288
2-[[(2S)-2-cyclohexyl-2-hydroxyethyl]amino]pentanoic acid
CID 69166197
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
2-hydrazinyloctanedioic acid
CID 150661126
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
CID 91497944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid (CID 70597266) is (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid is O=C(O)CCCCCC[C@H](NCC[C@H](O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid?
The InChIKey is LXBFYJPGFHKQAK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H33NO5/c20-16(14-8-4-3-5-9-14)12-13-19-15(18(23)24)10-6-1-2-7-11-17(21)22/h14-16,19-20H,1-13H2,(H,21,22)(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid?
(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid has a molecular weight of 343.46 g/mol, XLogP of 2.79, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid is sourced from PubChem (CID 70597266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).