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

C15H23N3O5S — CID 129010834

IUPAC2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C15H23N3O5S/c1-8(2)11(17-14(22)23-15(3,4)5)12(21)18-13-16-9(7-24-13)6-10(19)20/h7-8,11H,6H2,1-5H3,(H,17,22)(H,19,20)(H,16,18,21)/t11-/m0/s1
InChIKeyONVMPZDBNWZONH-NSHDSACASA-N
MW357.43 g/mol
LogP2.26
Rot. Bonds6

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

2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 129010834) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID129010834
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C15H23N3O5S/c1-8(2)11(17-14(22)23-15(3,4)5)12(21)18-13-16-9(7-24-13)6-10(19)20/h7-8,11H,6H2,1-5H3,(H,17,22)(H,19,20)(H,16,18,21)/t11-/m0/s1
InChIKeyONVMPZDBNWZONH-NSHDSACASA-N
XLogP2.26
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 129010834) is 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ONVMPZDBNWZONH-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-8(2)11(17-14(22)23-15(3,4)5)12(21)18-13-16-9(7-24-13)6-10(19)20/h7-8,11H,6H2,1-5H3,(H,17,22)(H,19,20)(H,16,18,21)/t11-/m0/s1.
What are the key properties of 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 357.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 129010834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).