2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

C12H13N3O4 — CID 55062272

IUPAC2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cccc(CNC(=O)NC(CO)C(=O)O)c1
InChIInChI=1S/C12H13N3O4/c13-5-8-2-1-3-9(4-8)6-14-12(19)15-10(7-16)11(17)18/h1-4,10,16H,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyBMAGRALQTOPXHL-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.20
Rot. Bonds5

About 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 55062272) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID55062272
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cccc(CNC(=O)NC(CO)C(=O)O)c1
InChIInChI=1S/C12H13N3O4/c13-5-8-2-1-3-9(4-8)6-14-12(19)15-10(7-16)11(17)18/h1-4,10,16H,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyBMAGRALQTOPXHL-UHFFFAOYSA-N
XLogP-0.20
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80756236
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 62533963
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (CID 55062272) is 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is N#Cc1cccc(CNC(=O)NC(CO)C(=O)O)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is BMAGRALQTOPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-5-8-2-1-3-9(4-8)6-14-12(19)15-10(7-16)11(17)18/h1-4,10,16H,6-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 263.25 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 55062272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).