3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid

C14H18N2O5 — CID 146128644

IUPAC3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid
SMILESCCOC(=O)Nc1cccc(C(=O)NC(C)CC(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-3-21-14(20)16-11-6-4-5-10(8-11)13(19)15-9(2)7-12(17)18/h4-6,8-9H,3,7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyAGVBPBPPHXGSDY-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.85
Rot. Bonds6

About 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid

3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid (PubChem CID 146128644) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid
PubChem CID146128644
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid
SMILESCCOC(=O)Nc1cccc(C(=O)NC(C)CC(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-3-21-14(20)16-11-6-4-5-10(8-11)13(19)15-9(2)7-12(17)18/h4-6,8-9H,3,7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyAGVBPBPPHXGSDY-UHFFFAOYSA-N
XLogP1.85
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-benzamidobutanoylamino)benzoate
CID 46612606
ethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl]carbamate
CID 9426662
3-[(3-ethoxybenzoyl)amino]butanoic acid
CID 119221439
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
CID 26688111
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 9206955
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
ethyl N-[3-(3-methoxypropylcarbamoyl)phenyl]carbamate
CID 29202825

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid (CID 146128644) is 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid is CCOC(=O)Nc1cccc(C(=O)NC(C)CC(=O)O)c1.
What is the InChIKey of 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid?
The InChIKey is AGVBPBPPHXGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-21-14(20)16-11-6-4-5-10(8-11)13(19)15-9(2)7-12(17)18/h4-6,8-9H,3,7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid?
3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid is sourced from PubChem (CID 146128644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).