2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid

C13H24N2O8 — CID 158627418

IUPAC2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(CCCO)[C@@H]1O
InChIInChI=1S/C13H24N2O8/c16-3-1-2-6-11(21)9(14-4-7(17)18)13(23)10(12(6)22)15-5-8(19)20/h6,9-16,21-23H,1-5H2,(H,17,18)(H,19,20)/t6?,9-,10+,11-,12+,13?
InChIKeyPBDSWQFDJFHAOR-VYWAJBQTSA-N
MW336.34 g/mol
LogP-3.44
Rot. Bonds9

About 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid

2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid (PubChem CID 158627418) has the molecular formula C13H24N2O8 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid
PubChem CID158627418
Molecular FormulaC13H24N2O8
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(CCCO)[C@@H]1O
InChIInChI=1S/C13H24N2O8/c16-3-1-2-6-11(21)9(14-4-7(17)18)13(23)10(12(6)22)15-5-8(19)20/h6,9-16,21-23H,1-5H2,(H,17,18)(H,19,20)/t6?,9-,10+,11-,12+,13?
InChIKeyPBDSWQFDJFHAOR-VYWAJBQTSA-N
XLogP-3.44
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 5-3.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
CID 123917221
4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid
CID 159457664
2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid
CID 162276460
2-[(2,3-dimethylcyclopropyl)amino]acetic acid
CID 168878066
2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid
CID 10890515
2-(4-hydroxybutylamino)acetic acid
CID 22121765
sodium 2-(3-hydroxypropylamino)acetic acid
CID 21242628
2-(2-adamantylamino)acetic acid;hydrochloride
CID 163342547
2-(cyclopropylamino)acetic acid
CID 21197388
(1R,2S,3R,4S)-3-(3-hydroxypropyl)bicyclo[2.2.1]heptan-2-ol
CID 11745067
2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid
CID 123455642
2-[(2-hydroxycyclohexyl)amino]acetic acid
CID 60886714

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid (CID 158627418) is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid is O=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(CCCO)[C@@H]1O.
What is the InChIKey of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid?
The InChIKey is PBDSWQFDJFHAOR-VYWAJBQTSA-N. The full InChI is InChI=1S/C13H24N2O8/c16-3-1-2-6-11(21)9(14-4-7(17)18)13(23)10(12(6)22)15-5-8(19)20/h6,9-16,21-23H,1-5H2,(H,17,18)(H,19,20)/t6?,9-,10+,11-,12+,13?.
What are the key properties of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid?
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid has a molecular weight of 336.34 g/mol, XLogP of -3.44, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 158627418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).