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

C14H27N3O10 — CID 86302870

IUPAC2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CO)C(O)CO)[C@@H]1O
InChIInChI=1S/C14H27N3O10/c18-3-5(6(20)4-19)17-11-13(26)9(15-1-7(21)22)12(25)10(14(11)27)16-2-8(23)24/h5-6,9-20,25-27H,1-4H2,(H,21,22)(H,23,24)/t5?,6?,9-,10+,11?,12?,13-,14+
InChIKeyJALNOEBYZNSJMX-LGSUETIJSA-N
MW397.38 g/mol
LogP-6.16
Rot. Bonds11

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

2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid (PubChem CID 86302870) has the molecular formula C14H27N3O10 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid
PubChem CID86302870
Molecular FormulaC14H27N3O10
Molecular Weight397.38 g/mol
Exact Mass397.17
IUPAC Name2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CO)C(O)CO)[C@@H]1O
InChIInChI=1S/C14H27N3O10/c18-3-5(6(20)4-19)17-11-13(26)9(15-1-7(21)22)12(25)10(14(11)27)16-2-8(23)24/h5-6,9-20,25-27H,1-4H2,(H,21,22)(H,23,24)/t5?,6?,9-,10+,11?,12?,13-,14+
InChIKeyJALNOEBYZNSJMX-LGSUETIJSA-N
XLogP-6.16
TPSA232.07 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500397.38
LogP ≤ 5-6.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid (CID 86302870) is 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid is O=C(O)CN[C@@H]1C(O)[C@H](NCC(=O)O)[C@H](O)C(NC(CO)C(O)CO)[C@@H]1O.
What is the InChIKey of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid?
The InChIKey is JALNOEBYZNSJMX-LGSUETIJSA-N. The full InChI is InChI=1S/C14H27N3O10/c18-3-5(6(20)4-19)17-11-13(26)9(15-1-7(21)22)12(25)10(14(11)27)16-2-8(23)24/h5-6,9-20,25-27H,1-4H2,(H,21,22)(H,23,24)/t5?,6?,9-,10+,11?,12?,13-,14+.
What are the key properties of 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid?
2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid has a molecular weight of 397.38 g/mol, XLogP of -6.16, 11 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,4R,6S)-3-(carboxymethylamino)-2,4,6-trihydroxy-5-(1,3,4-trihydroxybutan-2-ylamino)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 86302870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).