(2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid

C12H16N4O5S — CID 86700127

IUPAC(2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)CNc1ncc(C=O)s1)C(=O)O
InChIInChI=1S/C12H16N4O5S/c1-6(10(19)16-7(2)11(20)21)15-9(18)4-14-12-13-3-8(5-17)22-12/h3,5-7H,4H2,1-2H3,(H,13,14)(H,15,18)(H,16,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyPOTOSZHILARUMB-BQBZGAKWSA-N
MW328.35 g/mol
LogP-0.54
Rot. Bonds8

About (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 86700127) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid
PubChem CID86700127
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)CNc1ncc(C=O)s1)C(=O)O
InChIInChI=1S/C12H16N4O5S/c1-6(10(19)16-7(2)11(20)21)15-9(18)4-14-12-13-3-8(5-17)22-12/h3,5-7H,4H2,1-2H3,(H,13,14)(H,15,18)(H,16,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyPOTOSZHILARUMB-BQBZGAKWSA-N
XLogP-0.54
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid (CID 86700127) is (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)CNc1ncc(C=O)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is POTOSZHILARUMB-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H16N4O5S/c1-6(10(19)16-7(2)11(20)21)15-9(18)4-14-12-13-3-8(5-17)22-12/h3,5-7H,4H2,1-2H3,(H,13,14)(H,15,18)(H,16,19)(H,20,21)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 328.35 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 86700127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).