(2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate

C40H67NO8 — CID 144573669

IUPAC(2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@@H](CCOC)C(=O)OC(C)(C)C.CCCCOc1ccc(C[C@H](NC=O)C(=O)O)cc1
InChIInChI=1S/C26H48O4.C14H19NO4/c1-6-7-8-12-16-19-24(27)20-17-14-11-9-10-13-15-18-23(21-22-29-5)25(28)30-26(2,3)4;1-2-3-8-19-12-6-4-11(5-7-12)9-13(14(17)18)15-10-16/h13,15,23H,6-12,14,16-22H2,1-5H3;4-7,10,13H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)/b15-13+;/t23-;13-/m00/s1
InChIKeyYRPSMQXTQMJPSN-FDGSBWTDSA-N
MW689.98 g/mol
LogP8.80
Rot. Bonds28

About (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate

(2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate (PubChem CID 144573669) has the molecular formula C40H67NO8 and a molecular weight of 689.98 g/mol. Its IUPAC name is (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate.

Molecular Properties

Compound Name(2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate
PubChem CID144573669
Molecular FormulaC40H67NO8
Molecular Weight689.98 g/mol
Exact Mass689.49
IUPAC Name(2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@@H](CCOC)C(=O)OC(C)(C)C.CCCCOc1ccc(C[C@H](NC=O)C(=O)O)cc1
InChIInChI=1S/C26H48O4.C14H19NO4/c1-6-7-8-12-16-19-24(27)20-17-14-11-9-10-13-15-18-23(21-22-29-5)25(28)30-26(2,3)4;1-2-3-8-19-12-6-4-11(5-7-12)9-13(14(17)18)15-10-16/h13,15,23H,6-12,14,16-22H2,1-5H3;4-7,10,13H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)/b15-13+;/t23-;13-/m00/s1
InChIKeyYRPSMQXTQMJPSN-FDGSBWTDSA-N
XLogP8.80
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.98
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate
CID 144573626
(E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid
CID 118157393
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
tert-butyl (2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
CID 123518275
3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid
CID 177345504
(E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 90060231
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 90060215
2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 21158271
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277615
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid
CID 123488896

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate?
The IUPAC name of (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate (CID 144573669) is (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate.
What is the SMILES notation for (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate?
The canonical SMILES for (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate is CCCCCCCC(=O)CCCCCC/C=C/C[C@@H](CCOC)C(=O)OC(C)(C)C.CCCCOc1ccc(C[C@H](NC=O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate?
The InChIKey is YRPSMQXTQMJPSN-FDGSBWTDSA-N. The full InChI is InChI=1S/C26H48O4.C14H19NO4/c1-6-7-8-12-16-19-24(27)20-17-14-11-9-10-13-15-18-23(21-22-29-5)25(28)30-26(2,3)4;1-2-3-8-19-12-6-4-11(5-7-12)9-13(14(17)18)15-10-16/h13,15,23H,6-12,14,16-22H2,1-5H3;4-7,10,13H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)/b15-13+;/t23-;13-/m00/s1.
What are the key properties of (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate?
(2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate has a molecular weight of 689.98 g/mol, XLogP of 8.80, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-butoxyphenyl)-2-formamidopropanoic acid;tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate is sourced from PubChem (CID 144573669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).