4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid

C15H28N2O8 — CID 159457664

IUPAC4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@@H](O)[C@@H](NCCO)[C@@H](O)[C@@H](NCCC(=O)O)[C@H]1O
InChIInChI=1S/C15H28N2O8/c18-7-6-17-12-14(24)8(2-1-3-9(19)20)13(23)11(15(12)25)16-5-4-10(21)22/h8,11-18,23-25H,1-7H2,(H,19,20)(H,21,22)/t8-,11+,12-,13+,14-,15+/m1/s1
InChIKeyDZNFXWSXKFDZMP-KFBSQEHXSA-N
MW364.40 g/mol
LogP-2.66
Rot. Bonds11

About 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid

4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid (PubChem CID 159457664) has the molecular formula C15H28N2O8 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid
PubChem CID159457664
Molecular FormulaC15H28N2O8
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@@H](O)[C@@H](NCCO)[C@@H](O)[C@@H](NCCC(=O)O)[C@H]1O
InChIInChI=1S/C15H28N2O8/c18-7-6-17-12-14(24)8(2-1-3-9(19)20)13(23)11(15(12)25)16-5-4-10(21)22/h8,11-18,23-25H,1-7H2,(H,19,20)(H,21,22)/t8-,11+,12-,13+,14-,15+/m1/s1
InChIKeyDZNFXWSXKFDZMP-KFBSQEHXSA-N
XLogP-2.66
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 5-2.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid with MolForge

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Related Compounds

2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropyl)cyclohexyl]amino]acetic acid
CID 158627418
2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
CID 123917221
CID 172719967
CID 172719967
4-[4-[13-(2-hydroxyethylamino)tridecylamino]butylamino]butanoic acid
CID 141446490
CID 87067075
CID 87067075
9-(2-hydroxyethylamino)-9-oxononanoic acid
CID 57483082
3-[(4,4-dimethylcycloheptyl)amino]propanoic acid
CID 65084019
4-hydroxybutanoic acid;yttrium
CID 58261226
ethane-1,2-diol;heptanedioic acid
CID 130422873
4-hydroxybutanoic acid;iron
CID 175070991
5-hydroxypentanoic acid
CID 25945
3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 112681935

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid?
The IUPAC name of 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid (CID 159457664) is 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid.
What is the SMILES notation for 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid?
The canonical SMILES for 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid is O=C(O)CCC[C@H]1[C@@H](O)[C@@H](NCCO)[C@@H](O)[C@@H](NCCC(=O)O)[C@H]1O.
What is the InChIKey of 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid?
The InChIKey is DZNFXWSXKFDZMP-KFBSQEHXSA-N. The full InChI is InChI=1S/C15H28N2O8/c18-7-6-17-12-14(24)8(2-1-3-9(19)20)13(23)11(15(12)25)16-5-4-10(21)22/h8,11-18,23-25H,1-7H2,(H,19,20)(H,21,22)/t8-,11+,12-,13+,14-,15+/m1/s1.
What are the key properties of 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid?
4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid has a molecular weight of 364.40 g/mol, XLogP of -2.66, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,3S,4S,5R,6R)-3-(2-carboxyethylamino)-2,4,6-trihydroxy-5-(2-hydroxyethylamino)cyclohexyl]butanoic acid is sourced from PubChem (CID 159457664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).