2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid

C23H28N4O10 — CID 173205246

IUPAC2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid
SMILESC[C@@H](CN(CC(=O)O)C[C@H](Cc1ccc(N2C(=O)C=CC2=O)cc1)NCC(=O)O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C23H28N4O10/c1-13(25-21(22(34)35)23(36)37)10-26(12-20(32)33)11-15(24-9-19(30)31)8-14-2-4-16(5-3-14)27-17(28)6-7-18(27)29/h2-7,13,15,21,24-25H,8-12H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t13-,15-/m0/s1
InChIKeyBPMPYSPOPAOUSX-ZFWWWQNUSA-N
MW520.50 g/mol
LogP-1.40
Rot. Bonds16

About 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid

2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid (PubChem CID 173205246) has the molecular formula C23H28N4O10 and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid
PubChem CID173205246
Molecular FormulaC23H28N4O10
Molecular Weight520.50 g/mol
Exact Mass520.18
IUPAC Name2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid
SMILESC[C@@H](CN(CC(=O)O)C[C@H](Cc1ccc(N2C(=O)C=CC2=O)cc1)NCC(=O)O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C23H28N4O10/c1-13(25-21(22(34)35)23(36)37)10-26(12-20(32)33)11-15(24-9-19(30)31)8-14-2-4-16(5-3-14)27-17(28)6-7-18(27)29/h2-7,13,15,21,24-25H,8-12H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t13-,15-/m0/s1
InChIKeyBPMPYSPOPAOUSX-ZFWWWQNUSA-N
XLogP-1.40
TPSA213.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid?
The IUPAC name of 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid (CID 173205246) is 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid.
What is the SMILES notation for 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid?
The canonical SMILES for 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid is C[C@@H](CN(CC(=O)O)C[C@H](Cc1ccc(N2C(=O)C=CC2=O)cc1)NCC(=O)O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid?
The InChIKey is BPMPYSPOPAOUSX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C23H28N4O10/c1-13(25-21(22(34)35)23(36)37)10-26(12-20(32)33)11-15(24-9-19(30)31)8-14-2-4-16(5-3-14)27-17(28)6-7-18(27)29/h2-7,13,15,21,24-25H,8-12H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t13-,15-/m0/s1.
What are the key properties of 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid?
2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid has a molecular weight of 520.50 g/mol, XLogP of -1.40, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[carboxymethyl-[(2S)-2-(carboxymethylamino)-3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propyl]amino]propan-2-yl]amino]propanedioic acid is sourced from PubChem (CID 173205246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).