4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid

C28H28N2O8 — CID 70042245

IUPAC4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(CC(N)C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C28H28N2O8/c1-36-25-14-17(24(30(34)35)15-26(25)37-12-6-11-27(31)32)13-23(29)28(33)38-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,14-15,22-23H,6,11-13,16,29H2,1H3,(H,31,32)
InChIKeyKKBXALWWWJNPMC-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.07
Rot. Bonds12

About 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid

4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid (PubChem CID 70042245) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid
PubChem CID70042245
Molecular FormulaC28H28N2O8
Molecular Weight520.54 g/mol
Exact Mass520.18
IUPAC Name4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCOc1cc(CC(N)C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C28H28N2O8/c1-36-25-14-17(24(30(34)35)15-26(25)37-12-6-11-27(31)32)13-23(29)28(33)38-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,14-15,22-23H,6,11-13,16,29H2,1H3,(H,31,32)
InChIKeyKKBXALWWWJNPMC-UHFFFAOYSA-N
XLogP4.07
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
(6R)-6-amino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 96559700
6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 155885838
N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
CID 146031108
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 150411787
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid
CID 170882600
4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
CID 95565900
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid
CID 101111493

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid (CID 70042245) is 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid is COc1cc(CC(N)C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCCCC(=O)O.
What is the InChIKey of 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The InChIKey is KKBXALWWWJNPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-36-25-14-17(24(30(34)35)15-26(25)37-12-6-11-27(31)32)13-23(29)28(33)38-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22/h2-5,7-10,14-15,22-23H,6,11-13,16,29H2,1H3,(H,31,32).
What are the key properties of 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid has a molecular weight of 520.54 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid is sourced from PubChem (CID 70042245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).