3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid

C18H27N3O6 — CID 142583155

IUPAC3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid
SMILESCc1ccnc(N(CCCC(=O)NC(CO)C(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O6/c1-12-7-8-19-14(10-12)21(17(26)27-18(2,3)4)9-5-6-15(23)20-13(11-22)16(24)25/h7-8,10,13,22H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyLGJZNSGKWKRYMA-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.47
Rot. Bonds8

About 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid

3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid (PubChem CID 142583155) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid
PubChem CID142583155
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid
SMILESCc1ccnc(N(CCCC(=O)NC(CO)C(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O6/c1-12-7-8-19-14(10-12)21(17(26)27-18(2,3)4)9-5-6-15(23)20-13(11-22)16(24)25/h7-8,10,13,22H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyLGJZNSGKWKRYMA-UHFFFAOYSA-N
XLogP1.47
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid (CID 142583155) is 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid is Cc1ccnc(N(CCCC(=O)NC(CO)C(=O)O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid?
The InChIKey is LGJZNSGKWKRYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-12-7-8-19-14(10-12)21(17(26)27-18(2,3)4)9-5-6-15(23)20-13(11-22)16(24)25/h7-8,10,13,22H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid?
3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid is sourced from PubChem (CID 142583155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).