(2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid

C12H22N2O5 — CID 104966198

IUPAC(2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCC1CCCO)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(16)10(11(17)18)13-12(19)14-6-2-4-9(14)5-3-7-15/h8-10,15-16H,2-7H2,1H3,(H,13,19)(H,17,18)/t8-,9?,10+/m1/s1
InChIKeyZOZKFISHBNTPAY-FIBVVXLUSA-N
MW274.32 g/mol
LogP-0.23
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 104966198) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID104966198
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCC1CCCO)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(16)10(11(17)18)13-12(19)14-6-2-4-9(14)5-3-7-15/h8-10,15-16H,2-7H2,1H3,(H,13,19)(H,17,18)/t8-,9?,10+/m1/s1
InChIKeyZOZKFISHBNTPAY-FIBVVXLUSA-N
XLogP-0.23
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104965962
4-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 62478870
(2R)-4-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 114005601
2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 61191119
2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methylpentanoic acid
CID 61191277
2-(2-hydroxyethyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 60956630
N-[1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 55076215
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 62469314
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 104690867
2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-methylamino]butanoic acid
CID 62479586
2-(hydroxymethyl)-N-(3-methylbutan-2-yl)pyrrolidine-1-carboxamide
CID 111427710
2-[[2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]acetyl]amino]acetic acid
CID 62478332

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 104966198) is (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCCC1CCCO)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is ZOZKFISHBNTPAY-FIBVVXLUSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(16)10(11(17)18)13-12(19)14-6-2-4-9(14)5-3-7-15/h8-10,15-16H,2-7H2,1H3,(H,13,19)(H,17,18)/t8-,9?,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104966198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).