(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid

C14H20N2O3 — CID 107146910

IUPAC(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-3-4-12(14(18)19)16-13(17)9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeySKFIUEREZYJMHZ-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid (PubChem CID 107146910) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
PubChem CID107146910
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-3-4-12(14(18)19)16-13(17)9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeySKFIUEREZYJMHZ-LBPRGKRZSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107563002
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
5-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 82846901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid (CID 107146910) is (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid?
The InChIKey is SKFIUEREZYJMHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-4-12(14(18)19)16-13(17)9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 107146910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).