(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid

C25H21Cl2NO4 — CID 29416776

IUPAC(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
SMILESN[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO4/c26-20-10-9-14(11-21(20)27)24(22(28)12-23(29)30)25(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22,24H,12-13,28H2,(H,29,30)/t22-,24+/m0/s1
InChIKeyOXEBLPITORULDN-LADGPHEKSA-N
MW470.35 g/mol
LogP5.23
Rot. Bonds7

About (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid

(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid (PubChem CID 29416776) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
PubChem CID29416776
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Name(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
SMILESN[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO4/c26-20-10-9-14(11-21(20)27)24(22(28)12-23(29)30)25(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22,24H,12-13,28H2,(H,29,30)/t22-,24+/m0/s1
InChIKeyOXEBLPITORULDN-LADGPHEKSA-N
XLogP5.23
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820615
(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820695
3-amino-5-(9H-fluoren-9-ylmethoxy)-4-naphthalen-2-yl-5-oxopentanoic acid
CID 74324932
(3R)-3-amino-4-(3,4-difluorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820617
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 24820634
9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate
CID 174782761
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-thiophen-2-ylpentanoic acid
CID 24820684
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416345
(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7174494
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
The IUPAC name of (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid (CID 29416776) is (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid.
What is the SMILES notation for (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
The canonical SMILES for (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid is N[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
The InChIKey is OXEBLPITORULDN-LADGPHEKSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c26-20-10-9-14(11-21(20)27)24(22(28)12-23(29)30)25(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22,24H,12-13,28H2,(H,29,30)/t22-,24+/m0/s1.
What are the key properties of (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid has a molecular weight of 470.35 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid is sourced from PubChem (CID 29416776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).