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

C10H18N2O5 — CID 104965962

IUPAC(2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCC1CO)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-6(14)8(9(15)16)11-10(17)12-4-2-3-7(12)5-13/h6-8,13-14H,2-5H2,1H3,(H,11,17)(H,15,16)/t6-,7?,8+/m1/s1
InChIKeyJYACLKRYMOQMMV-QUFPSDLASA-N
MW246.26 g/mol
LogP-1.01
Rot. Bonds4

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

(2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 104965962) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID104965962
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCC1CO)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-6(14)8(9(15)16)11-10(17)12-4-2-3-7(12)5-13/h6-8,13-14H,2-5H2,1H3,(H,11,17)(H,15,16)/t6-,7?,8+/m1/s1
InChIKeyJYACLKRYMOQMMV-QUFPSDLASA-N
XLogP-1.01
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966198
2-(hydroxymethyl)-N-(3-methylbutan-2-yl)pyrrolidine-1-carboxamide
CID 111427710
2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 61191119
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 104690867
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
CID 107567722
2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methylpentanoic acid
CID 61191277
(2S)-2-(hydroxymethyl)-N-[1-(oxolan-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 111427958
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methoxypropanoic acid
CID 81084776
2-hydroxy-4-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 114007247
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
CID 104690934
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910645
N-(2,2-dimethyl-1-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427938

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 104965962) is (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCCC1CO)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is JYACLKRYMOQMMV-QUFPSDLASA-N. The full InChI is InChI=1S/C10H18N2O5/c1-6(14)8(9(15)16)11-10(17)12-4-2-3-7(12)5-13/h6-8,13-14H,2-5H2,1H3,(H,11,17)(H,15,16)/t6-,7?,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 246.26 g/mol, XLogP of -1.01, 4 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-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104965962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).