2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid

C13H25N3O9 — CID 86302711

IUPAC2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CO)CO)[C@@H]1O
InChIInChI=1S/C13H25N3O9/c17-3-5(4-18)16-10-12(24)8(14-1-6(19)20)11(23)9(13(10)25)15-2-7(21)22/h5,8-18,23-25H,1-4H2,(H,19,20)(H,21,22)/t8-,9+,10?,11?,12-,13+
InChIKeyBFGMQVKPDLLUOL-SQWQSGMRSA-N
MW367.36 g/mol
LogP-5.52
Rot. Bonds10

About 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid

2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid (PubChem CID 86302711) has the molecular formula C13H25N3O9 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid
PubChem CID86302711
Molecular FormulaC13H25N3O9
Molecular Weight367.36 g/mol
Exact Mass367.16
IUPAC Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CO)CO)[C@@H]1O
InChIInChI=1S/C13H25N3O9/c17-3-5(4-18)16-10-12(24)8(14-1-6(19)20)11(23)9(13(10)25)15-2-7(21)22/h5,8-18,23-25H,1-4H2,(H,19,20)(H,21,22)/t8-,9+,10?,11?,12-,13+
InChIKeyBFGMQVKPDLLUOL-SQWQSGMRSA-N
XLogP-5.52
TPSA211.84 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.36
LogP ≤ 5-5.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid (CID 86302711) is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid is O=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CO)CO)[C@@H]1O.
What is the InChIKey of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid?
The InChIKey is BFGMQVKPDLLUOL-SQWQSGMRSA-N. The full InChI is InChI=1S/C13H25N3O9/c17-3-5(4-18)16-10-12(24)8(14-1-6(19)20)11(23)9(13(10)25)15-2-7(21)22/h5,8-18,23-25H,1-4H2,(H,19,20)(H,21,22)/t8-,9+,10?,11?,12-,13+.
What are the key properties of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid?
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid has a molecular weight of 367.36 g/mol, XLogP of -5.52, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-5-(1,3-dihydroxypropan-2-ylamino)-2,4,6-trihydroxycyclohexyl]amino]acetic acid is sourced from PubChem (CID 86302711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).