3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C18H27N5O8 — CID 144693486

IUPAC3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
SMILESCN(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C18H27N5O8/c1-23(17(29)5-3-9-24)8-2-4-13(25)20-11-15(27)22-12-16(28)21-10-14(26)19-7-6-18(30)31/h3,5,9H,2,4,6-8,10-12H2,1H3,(H,19,26)(H,20,25)(H,21,28)(H,22,27)(H,30,31)/b5-3-
InChIKeySXBKCUVUVYAZCX-HYXAFXHYSA-N
MW441.44 g/mol
LogP-3.08
Rot. Bonds15

About 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 144693486) has the molecular formula C18H27N5O8 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
PubChem CID144693486
Molecular FormulaC18H27N5O8
Molecular Weight441.44 g/mol
Exact Mass441.19
IUPAC Name3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
SMILESCN(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C18H27N5O8/c1-23(17(29)5-3-9-24)8-2-4-13(25)20-11-15(27)22-12-16(28)21-10-14(26)19-7-6-18(30)31/h3,5,9H,2,4,6-8,10-12H2,1H3,(H,19,26)(H,20,25)(H,21,28)(H,22,27)(H,30,31)/b5-3-
InChIKeySXBKCUVUVYAZCX-HYXAFXHYSA-N
XLogP-3.08
TPSA191.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[[2-[[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 57945515
3-[[2-[[2-[[2-[4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 70854796
Methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 123514800
3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
CID 134258022
(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 139333292
4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid
CID 143333812
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 146322773
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146322838
4-[[2-[4-[[(Z)-but-2-enoyl]-formylamino]butanoylamino]acetyl]amino]-N-[2-oxo-2-(2-oxoethylamino)ethyl]butanamide
CID 169853917
2-[[2-[[2-[4-[[2-[4-[[(Z)-but-2-enoyl]-formylamino]butanoylamino]acetyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 169913361
N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanamide
CID 169913559
2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 171818122

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 144693486) is 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is CN(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)O)C(=O)/C=C\C=O.
What is the InChIKey of 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
The InChIKey is SXBKCUVUVYAZCX-HYXAFXHYSA-N. The full InChI is InChI=1S/C18H27N5O8/c1-23(17(29)5-3-9-24)8-2-4-13(25)20-11-15(27)22-12-16(28)21-10-14(26)19-7-6-18(30)31/h3,5,9H,2,4,6-8,10-12H2,1H3,(H,19,26)(H,20,25)(H,21,28)(H,22,27)(H,30,31)/b5-3-.
What are the key properties of 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 441.44 g/mol, XLogP of -3.08, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 144693486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).