3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid

C14H13N3O8 — CID 177180351

IUPAC3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESO=C(O)C(CNCC(C(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H13N3O8/c18-9-1-2-10(19)16(9)7(13(22)23)5-15-6-8(14(24)25)17-11(20)3-4-12(17)21/h1-4,7-8,15H,5-6H2,(H,22,23)(H,24,25)
InChIKeyBDNSZEUMTKYMNR-UHFFFAOYSA-N
MW351.27 g/mol
LogP-2.67
Rot. Bonds8

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

3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 177180351) has the molecular formula C14H13N3O8 and a molecular weight of 351.27 g/mol. Its IUPAC name is 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID177180351
Molecular FormulaC14H13N3O8
Molecular Weight351.27 g/mol
Exact Mass351.07
IUPAC Name3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESO=C(O)C(CNCC(C(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H13N3O8/c18-9-1-2-10(19)16(9)7(13(22)23)5-15-6-8(14(24)25)17-11(20)3-4-12(17)21/h1-4,7-8,15H,5-6H2,(H,22,23)(H,24,25)
InChIKeyBDNSZEUMTKYMNR-UHFFFAOYSA-N
XLogP-2.67
TPSA161.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 5-2.67
H-Bond Donors ≤ 53
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
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
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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
Maleimidodiaminopropionic acid
CID 118310026
(E)-L-N-(3-(3-Carbamoylacrylamido)alanyl)alanine
CID 6434201
(2R)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
CID 155426055
(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
CID 155426257
(2R)-2-[[(2R)-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 91053745
3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612
2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 43635891
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid (CID 177180351) is 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid is O=C(O)C(CNCC(C(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is BDNSZEUMTKYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O8/c18-9-1-2-10(19)16(9)7(13(22)23)5-15-6-8(14(24)25)17-11(20)3-4-12(17)21/h1-4,7-8,15H,5-6H2,(H,22,23)(H,24,25).
What are the key properties of 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 351.27 g/mol, XLogP of -2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 177180351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).