2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid

C13H23N3O8 — CID 162276460

IUPAC2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid
SMILESC=C(O)CNC1C(O)C(NCC(=O)O)C(O)C(NCC(=O)O)C1O
InChIInChI=1S/C13H23N3O8/c1-5(17)2-14-8-11(22)9(15-3-6(18)19)13(24)10(12(8)23)16-4-7(20)21/h8-17,22-24H,1-4H2,(H,18,19)(H,20,21)
InChIKeyVVVWTGSCVJXQAV-UHFFFAOYSA-N
MW349.34 g/mol
LogP-3.80
Rot. Bonds9

About 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid

2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid (PubChem CID 162276460) has the molecular formula C13H23N3O8 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid
PubChem CID162276460
Molecular FormulaC13H23N3O8
Molecular Weight349.34 g/mol
Exact Mass349.15
IUPAC Name2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid
SMILESC=C(O)CNC1C(O)C(NCC(=O)O)C(O)C(NCC(=O)O)C1O
InChIInChI=1S/C13H23N3O8/c1-5(17)2-14-8-11(22)9(15-3-6(18)19)13(24)10(12(8)23)16-4-7(20)21/h8-17,22-24H,1-4H2,(H,18,19)(H,20,21)
InChIKeyVVVWTGSCVJXQAV-UHFFFAOYSA-N
XLogP-3.80
TPSA191.61 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 5-3.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
CID 123917221
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid
CID 158627418
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-(2-adamantylamino)acetic acid;hydrochloride
CID 163342547
2-[2-(2-hydroxyprop-2-enylamino)ethylamino]acetic acid
CID 89408720
2-(cyclopropylamino)acetic acid
CID 21197388
2-[(2-hydroxycyclohexyl)amino]acetic acid
CID 60886714
2-(carboxymethylamino)acetic acid
CID 8897
2-[[(1R,2R)-2-[acetyl(methyl)amino]cyclohexyl]amino]acetic acid
CID 96554681
2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 6354533
2-(thian-4-ylamino)acetic acid
CID 43511382

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid (CID 162276460) is 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid is C=C(O)CNC1C(O)C(NCC(=O)O)C(O)C(NCC(=O)O)C1O.
What is the InChIKey of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid?
The InChIKey is VVVWTGSCVJXQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O8/c1-5(17)2-14-8-11(22)9(15-3-6(18)19)13(24)10(12(8)23)16-4-7(20)21/h8-17,22-24H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid?
2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid has a molecular weight of 349.34 g/mol, XLogP of -3.80, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(2-hydroxyprop-2-enylamino)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 162276460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).