(2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid

C16H32N2O9 — CID 138750474

IUPAC(2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid
SMILESCC(CO)C(O)C(O)C(O)C(O)OCCNCCO[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C16H32N2O9/c1-9(8-19)12(20)13(21)14(22)16(25)27-5-3-17-2-4-26-10-6-11(15(23)24)18-7-10/h9-14,16-22,25H,2-8H2,1H3,(H,23,24)/t9?,10-,11+,12?,13?,14?,16?/m1/s1
InChIKeyVKVSRACUDMGVJD-CSYRDQHDSA-N
MW396.44 g/mol
LogP-3.55
Rot. Bonds14

About (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid (PubChem CID 138750474) has the molecular formula C16H32N2O9 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid
PubChem CID138750474
Molecular FormulaC16H32N2O9
Molecular Weight396.44 g/mol
Exact Mass396.21
IUPAC Name(2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid
SMILESCC(CO)C(O)C(O)C(O)C(O)OCCNCCO[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C16H32N2O9/c1-9(8-19)12(20)13(21)14(22)16(25)27-5-3-17-2-4-26-10-6-11(15(23)24)18-7-10/h9-14,16-22,25H,2-8H2,1H3,(H,23,24)/t9?,10-,11+,12?,13?,14?,16?/m1/s1
InChIKeyVKVSRACUDMGVJD-CSYRDQHDSA-N
XLogP-3.55
TPSA180.97 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 5-3.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
(2S,4R)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylic acid
CID 168737415
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
4-methoxy-N-(4-methylpentyl)pyrrolidine-2-carboxamide
CID 61215245
(2S)-4-propan-2-ylpyrrolidine-2-carboxylic acid
CID 54517485
(2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid
CID 59188307
(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 168737449
N-(2-hydroxy-4-methylpentyl)-4-methoxypyrrolidine-2-carboxamide
CID 103833245
(2S,4R)-4-(3-amino-4-methoxy-4-oxobutanoyl)oxypyrrolidine-2-carboxylic acid;hydroxysilane
CID 174436871

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid (CID 138750474) is (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid is CC(CO)C(O)C(O)C(O)C(O)OCCNCCO[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is VKVSRACUDMGVJD-CSYRDQHDSA-N. The full InChI is InChI=1S/C16H32N2O9/c1-9(8-19)12(20)13(21)14(22)16(25)27-5-3-17-2-4-26-10-6-11(15(23)24)18-7-10/h9-14,16-22,25H,2-8H2,1H3,(H,23,24)/t9?,10-,11+,12?,13?,14?,16?/m1/s1.
What are the key properties of (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of -3.55, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-[2-(1,2,3,4,6-pentahydroxy-5-methylhexoxy)ethylamino]ethoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138750474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).