(2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate

C10H16N4O3 — CID 6992114

IUPAC(2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate
SMILESCn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyMYYIAHXIVFADCU-QMMMGPOBSA-N
MW240.26 g/mol
LogP-3.17
Rot. Bonds6

About (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate

(2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 6992114) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate
PubChem CID6992114
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate
SMILESCn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyMYYIAHXIVFADCU-QMMMGPOBSA-N
XLogP-3.17
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-3.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Carnosine
CID 439224
Anserine
CID 112072
Polaprezinc
CID 9817450
3-Methyl-L-Histidine
CID 64969
1-Methyl-L-histidine
CID 92105
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
N-Acetyl-L-histidine
CID 75619
glycyl-L-histidyl-L-lysine
CID 73587
N-Acetyl-L-carnosine
CID 9903482
(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate
CID 6992100
N(tele)-methyl-L-histidine zwitterion
CID 7020397
Beta-Alanylhistidine
CID 9369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate (CID 6992114) is (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate is Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is MYYIAHXIVFADCU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate?
(2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of -3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 6992114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).