(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C11H13N5O3S — CID 104894498

IUPAC(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1nc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C11H13N5O3S/c12-11-15-7(4-20-11)2-9(17)16-8(10(18)19)1-6-3-13-5-14-6/h3-5,8H,1-2H2,(H2,12,15)(H,13,14)(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyGIGPNGZZLZJIEC-MRVPVSSYSA-N
MW295.32 g/mol
LogP-0.20
Rot. Bonds6

About (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894498) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894498
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1nc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C11H13N5O3S/c12-11-15-7(4-20-11)2-9(17)16-8(10(18)19)1-6-3-13-5-14-6/h3-5,8H,1-2H2,(H2,12,15)(H,13,14)(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyGIGPNGZZLZJIEC-MRVPVSSYSA-N
XLogP-0.20
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 104894251
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
(2S)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]pentanedioic acid
CID 62799107
(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777527
(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 107564975
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104894498) is (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is Nc1nc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cs1.
What is the InChIKey of (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GIGPNGZZLZJIEC-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c12-11-15-7(4-20-11)2-9(17)16-8(10(18)19)1-6-3-13-5-14-6/h3-5,8H,1-2H2,(H2,12,15)(H,13,14)(H,16,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 295.32 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).