(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid

C12H15FN2O4 — CID 174655408

IUPAC(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
SMILESCC[C@@](N)(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4/c1-2-12(14,7-11(16)17)6-8-5-9(15(18)19)3-4-10(8)13/h3-5H,2,6-7,14H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeySYOMPWKAFBWCKI-LBPRGKRZSA-N
MW270.26 g/mol
LogP1.86
Rot. Bonds6

About (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid

(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid (PubChem CID 174655408) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
PubChem CID174655408
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
SMILESCC[C@@](N)(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4/c1-2-12(14,7-11(16)17)6-8-5-9(15(18)19)3-4-10(8)13/h3-5H,2,6-7,14H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeySYOMPWKAFBWCKI-LBPRGKRZSA-N
XLogP1.86
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.86
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

1-(2-fluoro-5-nitrophenyl)-2-methylpropane-2-sulfonamide
CID 129030640
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
CID 90126367
CID 90126367
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
CID 104513116
tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
CID 155487649
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid?
The IUPAC name of (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid (CID 174655408) is (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid?
The canonical SMILES for (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid is CC[C@@](N)(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid?
The InChIKey is SYOMPWKAFBWCKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-2-12(14,7-11(16)17)6-8-5-9(15(18)19)3-4-10(8)13/h3-5H,2,6-7,14H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid?
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid has a molecular weight of 270.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid is sourced from PubChem (CID 174655408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).