(2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid

C8H12N2O3 — CID 130680339

IUPAC(2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid
SMILESC[C@H](NC(=O)N1CC=CC1)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-6(7(11)12)9-8(13)10-4-2-3-5-10/h2-3,6H,4-5H2,1H3,(H,9,13)(H,11,12)/t6-/m0/s1
InChIKeyCKPATMWDGCEKNW-LURJTMIESA-N
MW184.19 g/mol
LogP0.04
Rot. Bonds2

About (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid

(2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid (PubChem CID 130680339) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid
PubChem CID130680339
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid
SMILESC[C@H](NC(=O)N1CC=CC1)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-6(7(11)12)9-8(13)10-4-2-3-5-10/h2-3,6H,4-5H2,1H3,(H,9,13)(H,11,12)/t6-/m0/s1
InChIKeyCKPATMWDGCEKNW-LURJTMIESA-N
XLogP0.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
(2R)-2-(piperazine-1-carbonylamino)propanoic acid
CID 78972178
(2R)-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 104937472
(2S)-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 942904
2-[(4-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 61189969
(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 104929060
(2S)-2-[[4-(dimethylamino)piperidine-1-carbonyl]amino]propanoic acid
CID 78967875
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561
2-[(4-propylpiperazine-1-carbonyl)amino]propanoic acid
CID 61188565
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 62062405
(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 55117131
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid (CID 130680339) is (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid is C[C@H](NC(=O)N1CC=CC1)C(=O)O.
What is the InChIKey of (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid?
The InChIKey is CKPATMWDGCEKNW-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O3/c1-6(7(11)12)9-8(13)10-4-2-3-5-10/h2-3,6H,4-5H2,1H3,(H,9,13)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid?
(2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid is sourced from PubChem (CID 130680339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).