ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate

C15H22N2O3 — CID 103830868

IUPACethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3/c1-3-5-6-13(16)14(18)17-12-9-7-11(8-10-12)15(19)20-4-2/h7-10,13H,3-6,16H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyCBMXHXUALZNODM-ZDUSSCGKSA-N
MW278.35 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate

ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate (PubChem CID 103830868) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
PubChem CID103830868
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3/c1-3-5-6-13(16)14(18)17-12-9-7-11(8-10-12)15(19)20-4-2/h7-10,13H,3-6,16H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyCBMXHXUALZNODM-ZDUSSCGKSA-N
XLogP2.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
CID 81088417
propyl 4-[[(2R)-2-aminopentanoyl]amino]benzoate
CID 103793905
methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
CID 103831481
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
2-amino-N-(4-bromophenyl)hexanamide
CID 60852203
methyl 4-[(2-amino-5-methoxypentanoyl)amino]benzoate
CID 81089380
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
(2S)-2-amino-N-(3,4-diethoxyphenyl)hexanamide
CID 103830950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate (CID 103830868) is ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate is CCCC[C@H](N)C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate?
The InChIKey is CBMXHXUALZNODM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-5-6-13(16)14(18)17-12-9-7-11(8-10-12)15(19)20-4-2/h7-10,13H,3-6,16H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate is sourced from PubChem (CID 103830868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).