(2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid

C13H17N3O5 — CID 106760427

IUPAC(2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid
SMILESCN(C)c1ccccc1NC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-16(2)10-6-4-3-5-8(10)14-13(21)15-9(12(19)20)7-11(17)18/h3-6,9H,7H2,1-2H3,(H,17,18)(H,19,20)(H2,14,15,21)/t9-/m1/s1
InChIKeyDCGKLQRJPVCZNS-SECBINFHSA-N
MW295.30 g/mol
LogP0.80
Rot. Bonds6

About (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid

(2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid (PubChem CID 106760427) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid
PubChem CID106760427
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid
SMILESCN(C)c1ccccc1NC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-16(2)10-6-4-3-5-8(10)14-13(21)15-9(12(19)20)7-11(17)18/h3-6,9H,7H2,1-2H3,(H,17,18)(H,19,20)(H2,14,15,21)/t9-/m1/s1
InChIKeyDCGKLQRJPVCZNS-SECBINFHSA-N
XLogP0.80
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(dimethylamino)phenyl]carbamoylamino]butanoic acid
CID 106760433
2-[[2-(dimethylamino)phenyl]carbamoylamino]-3-methylpentanoic acid
CID 106760369
(2R)-2-(naphthalen-1-ylcarbamoylamino)butanedioic acid
CID 40606625
2-cyclopropyl-2-[[2-(dimethylamino)phenyl]carbamoylamino]acetic acid
CID 106760371
1-[2-(dimethylamino)phenyl]-3-phenylurea
CID 110472237
4-[2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497232
1-[2-(dimethylamino)phenyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111113058
1-benzyl-3-[2-(dimethylamino)phenyl]urea
CID 47202175
2-[carboxymethyl-[[2-(dimethylamino)phenyl]carbamoyl]amino]acetic acid
CID 106760414
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307229
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid (CID 106760427) is (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid is CN(C)c1ccccc1NC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid?
The InChIKey is DCGKLQRJPVCZNS-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-16(2)10-6-4-3-5-8(10)14-13(21)15-9(12(19)20)7-11(17)18/h3-6,9H,7H2,1-2H3,(H,17,18)(H,19,20)(H2,14,15,21)/t9-/m1/s1.
What are the key properties of (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid?
(2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid has a molecular weight of 295.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(dimethylamino)phenyl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 106760427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).