2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C13H19N3O5S — CID 129010828

IUPAC2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H19N3O5S/c1-7(14-12(20)21-13(2,3)4)10(19)16-11-15-8(6-22-11)5-9(17)18/h6-7H,5H2,1-4H3,(H,14,20)(H,17,18)(H,15,16,19)/t7-/m0/s1
InChIKeyLGHKGGGUCWNFKX-ZETCQYMHSA-N
MW329.38 g/mol
LogP1.62
Rot. Bonds5

About 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 129010828) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID129010828
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H19N3O5S/c1-7(14-12(20)21-13(2,3)4)10(19)16-11-15-8(6-22-11)5-9(17)18/h6-7H,5H2,1-4H3,(H,14,20)(H,17,18)(H,15,16,19)/t7-/m0/s1
InChIKeyLGHKGGGUCWNFKX-ZETCQYMHSA-N
XLogP1.62
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 129010828) is 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LGHKGGGUCWNFKX-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-7(14-12(20)21-13(2,3)4)10(19)16-11-15-8(6-22-11)5-9(17)18/h6-7H,5H2,1-4H3,(H,14,20)(H,17,18)(H,15,16,19)/t7-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 329.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 129010828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).