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

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

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Related Compounds

(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid
CID 155331046
methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate
CID 142583385
(2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
CID 158969016
methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
CID 162756058
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
CID 170537255
CID 160614770
CID 160614770
(2S)-4-methyl-2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]but-2-enoyl]amino]pentanoic acid
CID 163819929
methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate
CID 161357195
methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate
CID 142583195
methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate
CID 159966899
CID 158857543
CID 158857543
methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate
CID 142583394

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).