4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid

C15H24N4O5 — CID 108846153

IUPAC4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(23)19-8-7-17-10-11(9-16)13(22)18-6-4-5-12(20)21/h10,17H,4-8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/b11-10-
InChIKeyYCEMTMKOOJXIGH-KHPPLWFESA-N
MW340.38 g/mol
LogP0.49
Rot. Bonds9

About 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid (PubChem CID 108846153) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid
PubChem CID108846153
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Name4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(23)19-8-7-17-10-11(9-16)13(22)18-6-4-5-12(20)21/h10,17H,4-8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/b11-10-
InChIKeyYCEMTMKOOJXIGH-KHPPLWFESA-N
XLogP0.49
TPSA140.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108833172
6-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845300
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
tert-butyl N-[2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108834658
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845965
4-[[(Z)-2-cyano-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846108
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
tert-butyl N-[2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108852111

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid (CID 108846153) is 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid is CC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is YCEMTMKOOJXIGH-KHPPLWFESA-N. The full InChI is InChI=1S/C15H24N4O5/c1-15(2,3)24-14(23)19-8-7-17-10-11(9-16)13(22)18-6-4-5-12(20)21/h10,17H,4-8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/b11-10-.
What are the key properties of 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 340.38 g/mol, XLogP of 0.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108846153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).