3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid

C17H23N5O8 — CID 160509818

IUPAC3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H23N5O8/c1-2-3-11(23)19-7-13(25)21-9-14(26)20-8-12(24)18-6-10(17(29)30)22-15(27)4-5-16(22)28/h4-5,10H,2-3,6-9H2,1H3,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,29,30)
InChIKeyQSWZMNMNGJHVFA-UHFFFAOYSA-N
MW425.40 g/mol
LogP-3.37
Rot. Bonds12

About 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid

3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 160509818) has the molecular formula C17H23N5O8 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID160509818
Molecular FormulaC17H23N5O8
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H23N5O8/c1-2-3-11(23)19-7-13(25)21-9-14(26)20-8-12(24)18-6-10(17(29)30)22-15(27)4-5-16(22)28/h4-5,10H,2-3,6-9H2,1H3,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,29,30)
InChIKeyQSWZMNMNGJHVFA-UHFFFAOYSA-N
XLogP-3.37
TPSA191.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 5-3.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Antibiotic A 19009
CID 6439822
L-Ala-3-[[(E)-4-Amino-1,4-dioxo-2-butenyl]amino]-L-Ala-OH
CID 91799061
(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 163016980
2-(2-(Bis(carboxymethyl)amino)ethyl-(2-(2-(2,5-dioxopyrrol-1-yl)ethylamino)-2-oxoethyl)amino)acetic acid
CID 29982814
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14741041
(E)-L-N-(3-(3-Carbamoylacrylamido)alanyl)alanine
CID 6434201
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 4251659
[N-(2-Maleimidoethyl)]diethylenetriaminepentaacetic Acid Monoamide
CID 10744415
3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612
2-[4,10-Bis(carboxymethyl)-7-[1-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 57610866
3-[[2-[[2-[[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 57945515
(S)-2-((S)-2-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)hexanamido)-3-methylbutanamido)propanoic acid
CID 67452206

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid (CID 160509818) is 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid is CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is QSWZMNMNGJHVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O8/c1-2-3-11(23)19-7-13(25)21-9-14(26)20-8-12(24)18-6-10(17(29)30)22-15(27)4-5-16(22)28/h4-5,10H,2-3,6-9H2,1H3,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,29,30).
What are the key properties of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 425.40 g/mol, XLogP of -3.37, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 160509818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).