2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid

C14H20N2O3 — CID 107145776

IUPAC2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
SMILESCCCC[C@H](N)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-2-3-7-12(15)14(19)16-11-6-4-5-10(8-11)9-13(17)18/h4-6,8,12H,2-3,7,9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyOHBJXBQPIDXKLV-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.77
Rot. Bonds7

About 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid

2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid (PubChem CID 107145776) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
PubChem CID107145776
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
SMILESCCCC[C@H](N)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-2-3-7-12(15)14(19)16-11-6-4-5-10(8-11)9-13(17)18/h4-6,8,12H,2-3,7,9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyOHBJXBQPIDXKLV-LBPRGKRZSA-N
XLogP1.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamidophenyl)-2-aminohexanamide
CID 60852572
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-aminohexanamide
CID 60854220
(2R)-2-amino-N-(3-ethylphenyl)pentanamide
CID 103793845
(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]pentanamide
CID 107568565
2-amino-N-(3-ethylphenyl)pentanamide;hydrochloride
CID 119263935
2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119351585
(2S)-2-amino-N-(3-sulfamoylphenyl)hexanamide
CID 107143839
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
CID 11545181
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid (CID 107145776) is 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid is CCCC[C@H](N)C(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid?
The InChIKey is OHBJXBQPIDXKLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-7-12(15)14(19)16-11-6-4-5-10(8-11)9-13(17)18/h4-6,8,12H,2-3,7,9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid?
2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 107145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).