Carnosine

C9H14N4O3 — CID 439224

IUPAC(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESC1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
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
MW226.23 g/mol
LogP-4.00
Rot. Bonds6

About Carnosine

Carnosine (PubChem CID 439224) has the molecular formula C9H14N4O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound NameCarnosine
PubChem CID439224
Molecular FormulaC9H14N4O3
Molecular Weight226.23 g/mol
Exact Mass226.11
IUPAC Name(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESC1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
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-4.00
TPSA121.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity259

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-4.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

L-Histidine
CID 6274
3-Methyl-L-Histidine
CID 64969
1H-Imidazole-5-propanoic acid
CID 70630
1-Methyl-L-histidine
CID 92105
Anserine
CID 112072
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
D-Histidine
CID 71083
Histidine Monohydrochloride
CID 66091
DL-histidine
CID 773
Polaprezinc
CID 9817450
N-Acetyl-L-histidine
CID 75619
L-histidyl-L-leucine
CID 189008

Frequently Asked Questions

What is the IUPAC name of Carnosine?
The IUPAC name of Carnosine (CID 439224) is (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for Carnosine?
The canonical SMILES for Carnosine is C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN.
What is the InChIKey of Carnosine?
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 Carnosine?
Carnosine has a molecular weight of 226.23 g/mol, XLogP of -4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Carnosine is sourced from PubChem (CID 439224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).