(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid

C14H18N2O5 — CID 107835693

IUPAC(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
SMILESNCc1ccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c15-8-9-4-6-10(7-5-9)13(19)16-11(14(20)21)2-1-3-12(17)18/h4-7,11H,1-3,8,15H2,(H,16,19)(H,17,18)(H,20,21)/t11-/m1/s1
InChIKeyVDCYIRGLUYPMRM-LLVKDONJSA-N
MW294.31 g/mol
LogP0.58
Rot. Bonds8

About (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid

(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid (PubChem CID 107835693) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
PubChem CID107835693
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
SMILESNCc1ccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c15-8-9-4-6-10(7-5-9)13(19)16-11(14(20)21)2-1-3-12(17)18/h4-7,11H,1-3,8,15H2,(H,16,19)(H,17,18)(H,20,21)/t11-/m1/s1
InChIKeyVDCYIRGLUYPMRM-LLVKDONJSA-N
XLogP0.58
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
(2R)-2-[[5-(aminomethyl)furan-2-carbonyl]amino]hexanedioic acid
CID 107835515
(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid
CID 107831559
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
CID 81084211
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
CID 135367151
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid?
The IUPAC name of (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid (CID 107835693) is (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid is NCc1ccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid?
The InChIKey is VDCYIRGLUYPMRM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O5/c15-8-9-4-6-10(7-5-9)13(19)16-11(14(20)21)2-1-3-12(17)18/h4-7,11H,1-3,8,15H2,(H,16,19)(H,17,18)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid?
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid has a molecular weight of 294.31 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid is sourced from PubChem (CID 107835693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).