(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid

C16H24N2O4 — CID 122044756

IUPAC(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)CCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H24N2O4/c1-3-4-8-14(16(19)20)17-12(2)10-11-13-7-5-6-9-15(13)18(21)22/h5-7,9,12,14,17H,3-4,8,10-11H2,1-2H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyHUKOTCZLWWSMLH-PYMCNQPYSA-N
MW308.38 g/mol
LogP3.15
Rot. Bonds10

About (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid

(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid (PubChem CID 122044756) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid
PubChem CID122044756
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)CCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H24N2O4/c1-3-4-8-14(16(19)20)17-12(2)10-11-13-7-5-6-9-15(13)18(21)22/h5-7,9,12,14,17H,3-4,8,10-11H2,1-2H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyHUKOTCZLWWSMLH-PYMCNQPYSA-N
XLogP3.15
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
CID 122044654
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
CID 122039439
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
4-(2-nitrophenyl)-2-nitrosobutanoic acid
CID 57027071
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid?
The IUPAC name of (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid (CID 122044756) is (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid is CCCC[C@H](NC(C)CCc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid?
The InChIKey is HUKOTCZLWWSMLH-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-4-8-14(16(19)20)17-12(2)10-11-13-7-5-6-9-15(13)18(21)22/h5-7,9,12,14,17H,3-4,8,10-11H2,1-2H3,(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid?
(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid is sourced from PubChem (CID 122044756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).