(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid

C18H20N2O10 — CID 99966260

IUPAC(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H20N2O10/c21-13(22)6-4-11(17(27)28)19-15(25)9-2-1-3-10(8-9)16(26)20-12(18(29)30)5-7-14(23)24/h1-3,8,11-12H,4-7H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/t11-,12-/m1/s1
InChIKeyUJRYRVGDAXBLHL-VXGBXAGGSA-N
MW424.36 g/mol
LogP-0.22
Rot. Bonds12

About (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid

(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid (PubChem CID 99966260) has the molecular formula C18H20N2O10 and a molecular weight of 424.36 g/mol. Its IUPAC name is (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
PubChem CID99966260
Molecular FormulaC18H20N2O10
Molecular Weight424.36 g/mol
Exact Mass424.11
IUPAC Name(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H20N2O10/c21-13(22)6-4-11(17(27)28)19-15(25)9-2-1-3-10(8-9)16(26)20-12(18(29)30)5-7-14(23)24/h1-3,8,11-12H,4-7H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/t11-,12-/m1/s1
InChIKeyUJRYRVGDAXBLHL-VXGBXAGGSA-N
XLogP-0.22
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
CID 82179024
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid (CID 99966260) is (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
The InChIKey is UJRYRVGDAXBLHL-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H20N2O10/c21-13(22)6-4-11(17(27)28)19-15(25)9-2-1-3-10(8-9)16(26)20-12(18(29)30)5-7-14(23)24/h1-3,8,11-12H,4-7H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/t11-,12-/m1/s1.
What are the key properties of (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid has a molecular weight of 424.36 g/mol, XLogP of -0.22, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 99966260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).