(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid

C11H16N2O4 — CID 104964424

IUPAC(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCn1cccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H16N2O4/c1-3-13-6-4-5-8(13)10(15)12-9(7(2)14)11(16)17/h4-7,9,14H,3H2,1-2H3,(H,12,15)(H,16,17)/t7-,9+/m1/s1
InChIKeyDWBGEDDKHFCAQM-APPZFPTMSA-N
MW240.26 g/mol
LogP0.07
Rot. Bonds5

About (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 104964424) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID104964424
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCn1cccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H16N2O4/c1-3-13-6-4-5-8(13)10(15)12-9(7(2)14)11(16)17/h4-7,9,14H,3H2,1-2H3,(H,12,15)(H,16,17)/t7-,9+/m1/s1
InChIKeyDWBGEDDKHFCAQM-APPZFPTMSA-N
XLogP0.07
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43208802
3-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676590
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
CID 43170287
(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965026
5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
CID 104681684
methyl 2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
CID 43638993
2-[[(1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218709
(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid
CID 72912017
1-ethyl-N-(1-hydroxy-4-methoxybutan-2-yl)pyrrole-2-carboxamide
CID 114211275
2-[2-(1-ethoxypropan-2-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79331225
3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
CID 63112812

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid (CID 104964424) is (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid is CCn1cccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is DWBGEDDKHFCAQM-APPZFPTMSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-13-6-4-5-8(13)10(15)12-9(7(2)14)11(16)17/h4-7,9,14H,3H2,1-2H3,(H,12,15)(H,16,17)/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).