(Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid

C23H25NO5 — CID 70196036

IUPAC(Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid
SMILESCCCCNC(=O)/C=C\C(=O)O.O=C(O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C15H12O2.C8H13NO3/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-2-3-6-9-7(10)4-5-8(11)12/h1-8,14H,9H2,(H,16,17);4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12)/b;5-4-
InChIKeyYUPNEMFOCVJYSF-GUHKXDMSSA-N
MW395.46 g/mol
LogP3.82
Rot. Bonds7

About (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid

(Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid (PubChem CID 70196036) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid.

Molecular Properties

Compound Name(Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid
PubChem CID70196036
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid
SMILESCCCCNC(=O)/C=C\C(=O)O.O=C(O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C15H12O2.C8H13NO3/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-2-3-6-9-7(10)4-5-8(11)12/h1-8,14H,9H2,(H,16,17);4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12)/b;5-4-
InChIKeyYUPNEMFOCVJYSF-GUHKXDMSSA-N
XLogP3.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.82
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

(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
N-butyl-4-phenylbut-2-enamide
CID 154634439
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(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-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
CID 115177297
2-(2-tert-butyl-9H-fluoren-9-yl)acetic acid
CID 82578898
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
N-butyl-3,3-dicyclopropylprop-2-enamide
CID 71890780
9H-fluoren-9-ylmethyl N-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl]carbamate
CID 158408156

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid?
The IUPAC name of (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid (CID 70196036) is (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid.
What is the SMILES notation for (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid?
The canonical SMILES for (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid is CCCCNC(=O)/C=C\C(=O)O.O=C(O)CC1c2ccccc2-c2ccccc21.
What is the InChIKey of (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid?
The InChIKey is YUPNEMFOCVJYSF-GUHKXDMSSA-N. The full InChI is InChI=1S/C15H12O2.C8H13NO3/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-2-3-6-9-7(10)4-5-8(11)12/h1-8,14H,9H2,(H,16,17);4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12)/b;5-4-.
What are the key properties of (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid?
(Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid has a molecular weight of 395.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(butylamino)-4-oxobut-2-enoic acid;2-(9H-fluoren-9-yl)acetic acid is sourced from PubChem (CID 70196036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).