(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid

C19H22N4O8 — CID 146638020

IUPAC(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)NC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C19H22N4O8/c24-13(3-1-9-22-15(26)5-6-16(22)27)20-11-12(19(30)31)21-14(25)4-2-10-23-17(28)7-8-18(23)29/h5-8,12H,1-4,9-11H2,(H,20,24)(H,21,25)(H,30,31)/t12-/m0/s1
InChIKeySFESWTHSUOKBNX-LBPRGKRZSA-N
MW434.41 g/mol
LogP-1.92
Rot. Bonds12

About (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid

(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid (PubChem CID 146638020) has the molecular formula C19H22N4O8 and a molecular weight of 434.41 g/mol. Its IUPAC name is (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid
PubChem CID146638020
Molecular FormulaC19H22N4O8
Molecular Weight434.41 g/mol
Exact Mass434.14
IUPAC Name(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)NC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C19H22N4O8/c24-13(3-1-9-22-15(26)5-6-16(22)27)20-11-12(19(30)31)21-14(25)4-2-10-23-17(28)7-8-18(23)29/h5-8,12H,1-4,9-11H2,(H,20,24)(H,21,25)(H,30,31)/t12-/m0/s1
InChIKeySFESWTHSUOKBNX-LBPRGKRZSA-N
XLogP-1.92
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 5-1.92
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
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
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
CID 172809084
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
2-[Bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 10054751
(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 11549077
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
3-acetamido-2,4-bis(2,5-dioxopyrrol-1-yl)-N-(2-hydroxyethyl)butanamide
CID 60055831
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
3-[[2-[[2-[[2-[4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 70854796

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
The IUPAC name of (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid (CID 146638020) is (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
The canonical SMILES for (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid is O=C(CCCN1C(=O)C=CC1=O)NC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
The InChIKey is SFESWTHSUOKBNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O8/c24-13(3-1-9-22-15(26)5-6-16(22)27)20-11-12(19(30)31)21-14(25)4-2-10-23-17(28)7-8-18(23)29/h5-8,12H,1-4,9-11H2,(H,20,24)(H,21,25)(H,30,31)/t12-/m0/s1.
What are the key properties of (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid has a molecular weight of 434.41 g/mol, XLogP of -1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 146638020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).