2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid

C16H25N3O5 — CID 108846237

IUPAC2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C16H25N3O5/c1-11(2)8-13(16(23)24)19-15(22)12(9-17)10-18-7-5-3-4-6-14(20)21/h10-11,13,18H,3-8H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/b12-10-
InChIKeyBJZOJKNXYWQJQC-BENRWUELSA-N
MW339.39 g/mol
LogP1.24
Rot. Bonds12

About 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846237) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846237
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\NCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C16H25N3O5/c1-11(2)8-13(16(23)24)19-15(22)12(9-17)10-18-7-5-3-4-6-14(20)21/h10-11,13,18H,3-8H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/b12-10-
InChIKeyBJZOJKNXYWQJQC-BENRWUELSA-N
XLogP1.24
TPSA139.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-3-(2-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
2-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844671
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
2-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846403
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
CID 108844891
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846465
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846286
2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844714

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846237) is 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)/C(C#N)=C\NCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is BJZOJKNXYWQJQC-BENRWUELSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-11(2)8-13(16(23)24)19-15(22)12(9-17)10-18-7-5-3-4-6-14(20)21/h10-11,13,18H,3-8H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/b12-10-.
What are the key properties of 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 339.39 g/mol, XLogP of 1.24, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).