(2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate

C10H16N4O3 — CID 90657684

IUPAC(2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+]CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyCCLQKVKJOGVQLU-QMMMGPOBSA-N
MW240.26 g/mol
LogP-2.79
Rot. Bonds7

About (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate

(2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 90657684) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID90657684
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+]CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyCCLQKVKJOGVQLU-QMMMGPOBSA-N
XLogP-2.79
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-2.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 90657684) is (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate is [NH3+]CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is CCLQKVKJOGVQLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate?
(2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of -2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 90657684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).