(2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid

C10H16N4O2 — CID 10125199

IUPAC(2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@H]1CCN([C@@H](Cc2cnc[nH]2)C(=O)O)C1
InChIInChI=1S/C10H16N4O2/c11-7-1-2-14(5-7)9(10(15)16)3-8-4-12-6-13-8/h4,6-7,9H,1-3,5,11H2,(H,12,13)(H,15,16)/t7-,9-/m0/s1
InChIKeyDJFZDNQTDHZUDI-CBAPKCEASA-N
MW224.26 g/mol
LogP-0.56
Rot. Bonds4

About (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 10125199) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID10125199
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@H]1CCN([C@@H](Cc2cnc[nH]2)C(=O)O)C1
InChIInChI=1S/C10H16N4O2/c11-7-1-2-14(5-7)9(10(15)16)3-8-4-12-6-13-8/h4,6-7,9H,1-3,5,11H2,(H,12,13)(H,15,16)/t7-,9-/m0/s1
InChIKeyDJFZDNQTDHZUDI-CBAPKCEASA-N
XLogP-0.56
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid (CID 10125199) is (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid is N[C@H]1CCN([C@@H](Cc2cnc[nH]2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is DJFZDNQTDHZUDI-CBAPKCEASA-N. The full InChI is InChI=1S/C10H16N4O2/c11-7-1-2-14(5-7)9(10(15)16)3-8-4-12-6-13-8/h4,6-7,9H,1-3,5,11H2,(H,12,13)(H,15,16)/t7-,9-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 224.26 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-aminopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 10125199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).