(2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

C8H12N4O3S — CID 87289710

IUPAC(2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESNc1nc(CC(=O)NC[C@H](N)C(=O)O)cs1
InChIInChI=1S/C8H12N4O3S/c9-5(7(14)15)2-11-6(13)1-4-3-16-8(10)12-4/h3,5H,1-2,9H2,(H2,10,12)(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyPTZMWQSJFMIISO-YFKPBYRVSA-N
MW244.28 g/mol
LogP-1.20
Rot. Bonds5

About (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

(2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (PubChem CID 87289710) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
PubChem CID87289710
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name(2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESNc1nc(CC(=O)NC[C@H](N)C(=O)O)cs1
InChIInChI=1S/C8H12N4O3S/c9-5(7(14)15)2-11-6(13)1-4-3-16-8(10)12-4/h3,5H,1-2,9H2,(H2,10,12)(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyPTZMWQSJFMIISO-YFKPBYRVSA-N
XLogP-1.20
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-phenylpropanoic acid
CID 62884193
N-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62798939
2-(2-amino-1,3-thiazol-4-yl)-N-benzylacetamide
CID 39733641
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(dimethylamino)-3-ethylpentyl]acetamide
CID 62798402
2-(2-amino-1,3-thiazol-4-yl)-N-(3-hydroxypropyl)acetamide
CID 62797982
2-(2-amino-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 62795554
2-(2-amino-1,3-thiazol-4-yl)-N-(2-phenylethyl)acetamide
CID 3561835
2-(2-amino-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)acetamide
CID 63227328
(2S)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]pentanedioic acid
CID 62799107
(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 107564975
2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 115430327
2-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]ethoxy]acetic acid
CID 79456857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (CID 87289710) is (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is Nc1nc(CC(=O)NC[C@H](N)C(=O)O)cs1.
What is the InChIKey of (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The InChIKey is PTZMWQSJFMIISO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N4O3S/c9-5(7(14)15)2-11-6(13)1-4-3-16-8(10)12-4/h3,5H,1-2,9H2,(H2,10,12)(H,11,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
(2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid has a molecular weight of 244.28 g/mol, XLogP of -1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 87289710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).