3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid

C30H43FN6O11 — CID 174609373

IUPAC3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.NC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C9H9FN2O4.C6H13NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14;1-4(2)3-5(7)6(8)9;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-3,7H,4,11H2,(H,13,14);4-5H,3,7H2,1-2H3,(H,8,9);2-3,6H,5H2,1H3,(H,7,8)
InChIKeyLOQMCULOVBXSDG-UHFFFAOYSA-N
MW682.70 g/mol
LogP1.55
Rot. Bonds12

About 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid

3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid (PubChem CID 174609373) has the molecular formula C30H43FN6O11 and a molecular weight of 682.70 g/mol. Its IUPAC name is 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
PubChem CID174609373
Molecular FormulaC30H43FN6O11
Molecular Weight682.70 g/mol
Exact Mass682.30
IUPAC Name3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.NC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C9H9FN2O4.C6H13NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14;1-4(2)3-5(7)6(8)9;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-3,7H,4,11H2,(H,13,14);4-5H,3,7H2,1-2H3,(H,8,9);2-3,6H,5H2,1H3,(H,7,8)
InChIKeyLOQMCULOVBXSDG-UHFFFAOYSA-N
XLogP1.55
TPSA332.44 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 51.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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

3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
CID 174625241
2-aminobutanedioic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174969857
2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 67565761
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
bis(2-amino-3-hydroxybutanoic acid);2-amino-3-(1H-indol-3-yl)propanoic acid;bis(2,4-diamino-4-oxobutanoic acid);2,5-diamino-5-oxopentanoic acid
CID 174382903
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 158041613
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
The IUPAC name of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid (CID 174609373) is 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid.
What is the SMILES notation for 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
The canonical SMILES for 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid is CC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.NC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1.NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
The InChIKey is LOQMCULOVBXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C9H9FN2O4.C6H13NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14;1-4(2)3-5(7)6(8)9;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-3,7H,4,11H2,(H,13,14);4-5H,3,7H2,1-2H3,(H,8,9);2-3,6H,5H2,1H3,(H,7,8).
What are the key properties of 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid has a molecular weight of 682.70 g/mol, XLogP of 1.55, 12 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid is sourced from PubChem (CID 174609373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).