3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid

C13H19N3O5 — CID 168594464

IUPAC3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C13H19N3O5/c17-8-11(18)7-15-9-1-3-10(4-2-9)16-13(21)14-6-5-12(19)20/h1-4,11,15,17-18H,5-8H2,(H,19,20)(H2,14,16,21)
InChIKeyYDGFEDAHKRCBBX-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.05
Rot. Bonds8

About 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid

3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid (PubChem CID 168594464) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid
PubChem CID168594464
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C13H19N3O5/c17-8-11(18)7-15-9-1-3-10(4-2-9)16-13(21)14-6-5-12(19)20/h1-4,11,15,17-18H,5-8H2,(H,19,20)(H2,14,16,21)
InChIKeyYDGFEDAHKRCBBX-UHFFFAOYSA-N
XLogP0.05
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.31
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
1-(2,3-dihydroxypropyl)-3-(4-methylphenyl)urea
CID 3712236
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]propanoic acid
CID 98035192
1-(4-acetylphenyl)-3-(2,3-dihydroxypropyl)urea
CID 66175411
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
CID 122079099
3-(1-anilinopropan-2-ylcarbamoylamino)propanoic acid
CID 122018548
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid
CID 168594143
3-(phenylcarbamoylamino)-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 24676857

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid (CID 168594464) is 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ccc(NCC(O)CO)cc1.
What is the InChIKey of 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid?
The InChIKey is YDGFEDAHKRCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-8-11(18)7-15-9-1-3-10(4-2-9)16-13(21)14-6-5-12(19)20/h1-4,11,15,17-18H,5-8H2,(H,19,20)(H2,14,16,21).
What are the key properties of 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid?
3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.05, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 168594464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).