(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid

C25H36N2O5 — CID 59571459

IUPAC(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)C/C=C/C(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C25H36N2O5/c1-5-25(14-6-7-15-27(4)17-25)19-10-8-11-20(16-19)32-22(29)13-9-12-21(28)26-23(18(2)3)24(30)31/h8-12,16,18,23H,5-7,13-15,17H2,1-4H3,(H,26,28)(H,30,31)/b12-9+/t23-,25?/m0/s1
InChIKeyXNFZGFPYDMHMQQ-XKENHHFNSA-N
MW444.57 g/mol
LogP3.53
Rot. Bonds9

About (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 59571459) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID59571459
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)C/C=C/C(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C25H36N2O5/c1-5-25(14-6-7-15-27(4)17-25)19-10-8-11-20(16-19)32-22(29)13-9-12-21(28)26-23(18(2)3)24(30)31/h8-12,16,18,23H,5-7,13-15,17H2,1-4H3,(H,26,28)(H,30,31)/b12-9+/t23-,25?/m0/s1
InChIKeyXNFZGFPYDMHMQQ-XKENHHFNSA-N
XLogP3.53
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid
CID 89014178
(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
CID 160788410
2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 89014136
(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
CID 59571323
(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
CID 59571337
ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
CID 88985899
2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid
CID 91258928
(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid
CID 58110417
4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
CID 57384167
3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
CID 89023249
[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate
CID 88990334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid (CID 59571459) is (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid is CCC1(c2cccc(OC(=O)C/C=C/C(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1.
What is the InChIKey of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is XNFZGFPYDMHMQQ-XKENHHFNSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-5-25(14-6-7-15-27(4)17-25)19-10-8-11-20(16-19)32-22(29)13-9-12-21(28)26-23(18(2)3)24(30)31/h8-12,16,18,23H,5-7,13-15,17H2,1-4H3,(H,26,28)(H,30,31)/b12-9+/t23-,25?/m0/s1.
What are the key properties of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 444.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).