(Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid

C12H22N2O3 — CID 103263353

IUPAC(Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid
SMILESC/C(=C/CNCCC(=O)NCC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)8-14-11(15)5-7-13-6-4-10(3)12(16)17/h4,9,13H,5-8H2,1-3H3,(H,14,15)(H,16,17)/b10-4-
InChIKeyAYLRTFRWZLPYIB-WMZJFQQLSA-N
MW242.32 g/mol
LogP0.77
Rot. Bonds8

About (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid

(Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid (PubChem CID 103263353) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid
PubChem CID103263353
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid
SMILESC/C(=C/CNCCC(=O)NCC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)8-14-11(15)5-7-13-6-4-10(3)12(16)17/h4,9,13H,5-8H2,1-3H3,(H,14,15)(H,16,17)/b10-4-
InChIKeyAYLRTFRWZLPYIB-WMZJFQQLSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.77
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

(E)-4-(isobutylamino)-4-oxobut-2-enoic acid
CID 5929841
(2Z)-4-[(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 5356376
4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid
CID 1678792
4-[3-(Diethylamino)propylamino]-4-oxobut-2-enoic acid
CID 2731947
3-[(2-Methylpropyl)carbamoyl]prop-2-enoic acid
CID 244593
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
2-Oxo-2,5-dihydro-1h-pyrrole-4-carboxylic acid
CID 67744591
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-2-enoic acid
CID 160022088
Prop-2-enoic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 161166447
(Z)-4-[3-(dimethylamino)propylamino]-4-oxobut-2-enoic acid
CID 1549977
dimethyl-N-n-propylmaleamic acid
CID 63267033
N-allyl citraconamic acid
CID 129721120

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid (CID 103263353) is (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid is C/C(=C/CNCCC(=O)NCC(C)C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid?
The InChIKey is AYLRTFRWZLPYIB-WMZJFQQLSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)8-14-11(15)5-7-13-6-4-10(3)12(16)17/h4,9,13H,5-8H2,1-3H3,(H,14,15)(H,16,17)/b10-4-.
What are the key properties of (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid?
(Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]but-2-enoic acid is sourced from PubChem (CID 103263353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).