(2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid

C13H16N4O3 — CID 164884985

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid
SMILESO=C(CCn1cccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H16N4O3/c18-12(3-6-17-4-1-2-5-17)16-11(13(19)20)7-10-8-14-9-15-10/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15)(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeySJZRSCQBQFRZSP-NSHDSACASA-N
MW276.30 g/mol
LogP0.41
Rot. Bonds7

About (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid (PubChem CID 164884985) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid
PubChem CID164884985
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid
SMILESO=C(CCn1cccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H16N4O3/c18-12(3-6-17-4-1-2-5-17)16-11(13(19)20)7-10-8-14-9-15-10/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15)(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeySJZRSCQBQFRZSP-NSHDSACASA-N
XLogP0.41
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid (CID 164884985) is (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid is O=C(CCn1cccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid?
The InChIKey is SJZRSCQBQFRZSP-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O3/c18-12(3-6-17-4-1-2-5-17)16-11(13(19)20)7-10-8-14-9-15-10/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15)(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(3-pyrrol-1-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 164884985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).