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

C9H14N4O4 — CID 7016094

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyYZMPDHTZJJCGEI-BQBZGAKWSA-N
MW242.24 g/mol
LogP-2.16
Rot. Bonds6

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

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 7016094) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID7016094
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyYZMPDHTZJJCGEI-BQBZGAKWSA-N
XLogP-2.16
TPSA141.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 7016094) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is YZMPDHTZJJCGEI-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 242.24 g/mol, XLogP of -2.16, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 7016094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).