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

C9H14N4O3 — CID 6992100

IUPAC(2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+]CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyCQOVPNPJLQNMDC-ZETCQYMHSA-N
MW226.24 g/mol
LogP-3.18
Rot. Bonds6

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

(2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 6992100) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID6992100
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+]CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyCQOVPNPJLQNMDC-ZETCQYMHSA-N
XLogP-3.18
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-3.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

L-Histidine
CID 6274
Carnosine
CID 439224
Anserine
CID 112072
Polaprezinc
CID 9817450
1H-Imidazole-5-propanoic acid
CID 70630
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
Histidine Monohydrochloride
CID 66091
D-Histidine
CID 71083
DL-histidine
CID 773
N-Acetyl-L-histidine
CID 75619
glycyl-L-histidyl-L-lysine
CID 73587
N-Acetyl-L-carnosine
CID 9903482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 6992100) is (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate is [NH3+]CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is CQOVPNPJLQNMDC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
(2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 226.24 g/mol, XLogP of -3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 6992100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).