2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C16H23N3O7S — CID 10716036

IUPAC2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOC(=O)[C@H](CCC(=O)Nc1nc(CC(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(24)18-10(13(23)25-4)5-6-11(20)19-14-17-9(8-27-14)7-12(21)22/h8,10H,5-7H2,1-4H3,(H,18,24)(H,21,22)(H,17,19,20)/t10-/m0/s1
InChIKeyKWPOHOPBYUOQGZ-JTQLQIEISA-N
MW401.44 g/mol
LogP1.56
Rot. Bonds8

About 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 10716036) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID10716036
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Name2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOC(=O)[C@H](CCC(=O)Nc1nc(CC(=O)O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(24)18-10(13(23)25-4)5-6-11(20)19-14-17-9(8-27-14)7-12(21)22/h8,10H,5-7H2,1-4H3,(H,18,24)(H,21,22)(H,17,19,20)/t10-/m0/s1
InChIKeyKWPOHOPBYUOQGZ-JTQLQIEISA-N
XLogP1.56
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 10716036) is 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid is COC(=O)[C@H](CCC(=O)Nc1nc(CC(=O)O)cs1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KWPOHOPBYUOQGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-16(2,3)26-15(24)18-10(13(23)25-4)5-6-11(20)19-14-17-9(8-27-14)7-12(21)22/h8,10H,5-7H2,1-4H3,(H,18,24)(H,21,22)(H,17,19,20)/t10-/m0/s1.
What are the key properties of 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 401.44 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 10716036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).