(E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid

C11H18N2O4 — CID 54900855

IUPAC(E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCCC(C)NC(=O)CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4/c1-3-8(2)13-10(15)6-7-12-9(14)4-5-11(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/b5-4+
InChIKeyILVPKCNRUCOESJ-SNAWJCMRSA-N
MW242.27 g/mol
LogP0.05
Rot. Bonds7

About (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 54900855) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid
PubChem CID54900855
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCCC(C)NC(=O)CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4/c1-3-8(2)13-10(15)6-7-12-9(14)4-5-11(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/b5-4+
InChIKeyILVPKCNRUCOESJ-SNAWJCMRSA-N
XLogP0.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
3-acetamido-N-butan-2-ylpropanamide;ethane
CID 153386915
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
N-butan-2-yl-3-(3-methylbutan-2-ylcarbamoylamino)propanamide
CID 60545815
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-hydroxypentanamide
CID 79192929
2-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]propanamide;hydrochloride
CID 119297115
3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821765
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 64896520
N-butan-2-yl-3-(diethylcarbamoylamino)propanamide
CID 115589357
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoic acid
CID 64667377
4-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]pentanamide;hydrochloride
CID 120560806

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid (CID 54900855) is (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid is CCC(C)NC(=O)CCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ILVPKCNRUCOESJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-8(2)13-10(15)6-7-12-9(14)4-5-11(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54900855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).