(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid

C23H18N2O6 — CID 99909238

IUPAC(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N2O6/c1-31-23(28)24(20(22(26)27)14-10-12-15(13-11-14)25(29)30)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13,20-21H,1H3,(H,26,27)/t20-/m1/s1
InChIKeyWAWJDWNGEYVIBG-HXUWFJFHSA-N
MW418.41 g/mol
LogP4.56
Rot. Bonds5

About (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid

(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid (PubChem CID 99909238) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
PubChem CID99909238
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N2O6/c1-31-23(28)24(20(22(26)27)14-10-12-15(13-11-14)25(29)30)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13,20-21H,1H3,(H,26,27)/t20-/m1/s1
InChIKeyWAWJDWNGEYVIBG-HXUWFJFHSA-N
XLogP4.56
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
CID 69135813
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
2-(4-chlorophenyl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103665683
9-(4-nitrophenoxy)-9H-fluorene
CID 7892468
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid?
The IUPAC name of (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid (CID 99909238) is (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid?
The canonical SMILES for (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid is COC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid?
The InChIKey is WAWJDWNGEYVIBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-31-23(28)24(20(22(26)27)14-10-12-15(13-11-14)25(29)30)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13,20-21H,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid?
(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid has a molecular weight of 418.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 99909238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).