19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid

C23H41NO5 — CID 88731152

IUPAC19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H41NO5/c25-21(18-19-23(28)29)24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(26)27/h18-19H,1-17,20H2,(H,24,25)(H,26,27)(H,28,29)/b19-18-
InChIKeyXIKBBORJSDIINW-HNENSFHCSA-N
MW411.58 g/mol
LogP5.46
Rot. Bonds21

About 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid

19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid (PubChem CID 88731152) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid.

Molecular Properties

Compound Name19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
PubChem CID88731152
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H41NO5/c25-21(18-19-23(28)29)24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(26)27/h18-19H,1-17,20H2,(H,24,25)(H,26,27)(H,28,29)/b19-18-
InChIKeyXIKBBORJSDIINW-HNENSFHCSA-N
XLogP5.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
CID 101277205
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231

Frequently Asked Questions

What is the IUPAC name of 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid?
The IUPAC name of 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid (CID 88731152) is 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid.
What is the SMILES notation for 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid?
The canonical SMILES for 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid is O=C(O)/C=C\C(=O)NCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid?
The InChIKey is XIKBBORJSDIINW-HNENSFHCSA-N. The full InChI is InChI=1S/C23H41NO5/c25-21(18-19-23(28)29)24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(26)27/h18-19H,1-17,20H2,(H,24,25)(H,26,27)(H,28,29)/b19-18-.
What are the key properties of 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid?
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid has a molecular weight of 411.58 g/mol, XLogP of 5.46, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid is sourced from PubChem (CID 88731152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).