2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid

C13H17BrN2O3 — CID 61414401

IUPAC2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-2-6-16(9-12(17)18)13(19)15-8-10-4-3-5-11(14)7-10/h3-5,7H,2,6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIEWQZTNNONXDSE-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.46
Rot. Bonds6

About 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid

2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid (PubChem CID 61414401) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid
PubChem CID61414401
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-2-6-16(9-12(17)18)13(19)15-8-10-4-3-5-11(14)7-10/h3-5,7H,2,6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIEWQZTNNONXDSE-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methylcarbamoyl-propylamino]acetic acid
CID 61194395
3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
2-(3-bromophenyl)-N-[2-(dipropylamino)-2-oxoethyl]acetamide
CID 112995769
2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62820601
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
2-[1,2-oxazol-3-ylmethylcarbamoyl(propyl)amino]acetic acid
CID 81177360
2-[(3-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61008181
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
2-[(3-ethyl-2-pyridinyl)methylcarbamoyl-propylamino]acetic acid
CID 82749531
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61442889
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid?
The IUPAC name of 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid (CID 61414401) is 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)NCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid?
The InChIKey is IEWQZTNNONXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-6-16(9-12(17)18)13(19)15-8-10-4-3-5-11(14)7-10/h3-5,7H,2,6,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid?
2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid has a molecular weight of 329.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid is sourced from PubChem (CID 61414401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).