3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H21ClN2O7 — CID 170882805

IUPAC3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(Cl)cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C25H21ClN2O7/c1-13-20(26)10-14(23(29)22(13)28(33)34)11-21(24(30)31)27-25(32)35-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-10,19,21,29H,11-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyMBZSMUQVTMUDCK-UHFFFAOYSA-N
MW496.90 g/mol
LogP4.80
Rot. Bonds7

About 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882805) has the molecular formula C25H21ClN2O7 and a molecular weight of 496.90 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882805
Molecular FormulaC25H21ClN2O7
Molecular Weight496.90 g/mol
Exact Mass496.10
IUPAC Name3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(Cl)cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C25H21ClN2O7/c1-13-20(26)10-14(23(29)22(13)28(33)34)11-21(24(30)31)27-25(32)35-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-10,19,21,29H,11-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyMBZSMUQVTMUDCK-UHFFFAOYSA-N
XLogP4.80
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
CID 170882378
3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882241
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid
CID 170882825
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
CID 170882455
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882815
3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882811

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882805) is 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1c(Cl)cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(O)c1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MBZSMUQVTMUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O7/c1-13-20(26)10-14(23(29)22(13)28(33)34)11-21(24(30)31)27-25(32)35-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-10,19,21,29H,11-12H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 496.90 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).