5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid

C13H17N3O4 — CID 82546355

IUPAC5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
SMILESNCc1cccc(C(=O)NC(CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c14-7-8-2-1-3-9(6-8)12(18)16-10(13(19)20)4-5-11(15)17/h1-3,6,10H,4-5,7,14H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeySWFSCTUKELESED-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.41
Rot. Bonds7

About 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid

5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 82546355) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID82546355
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
SMILESNCc1cccc(C(=O)NC(CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c14-7-8-2-1-3-9(6-8)12(18)16-10(13(19)20)4-5-11(15)17/h1-3,6,10H,4-5,7,14H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeySWFSCTUKELESED-UHFFFAOYSA-N
XLogP-0.41
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854
(2S)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 61144055
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
CID 107829741
CID 68604008
CID 68604008
2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
CID 82179024
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
(2R)-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pentanediamide
CID 70712301

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid (CID 82546355) is 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid is NCc1cccc(C(=O)NC(CCC(N)=O)C(=O)O)c1.
What is the InChIKey of 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is SWFSCTUKELESED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-7-8-2-1-3-9(6-8)12(18)16-10(13(19)20)4-5-11(15)17/h1-3,6,10H,4-5,7,14H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 279.30 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 82546355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).