(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid

C25H22ClNO4 — CID 24820695

IUPAC(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
SMILESN[C@@H](CC(=O)O)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C25H22ClNO4/c26-16-7-5-6-15(12-16)24(22(27)13-23(28)29)25(30)31-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,24H,13-14,27H2,(H,28,29)/t22-,24?/m0/s1
InChIKeyZFJBDWMQQYJVFW-OWJIYDKWSA-N
MW435.91 g/mol
LogP4.58
Rot. Bonds7

About (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid

(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid (PubChem CID 24820695) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
PubChem CID24820695
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
SMILESN[C@@H](CC(=O)O)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C25H22ClNO4/c26-16-7-5-6-15(12-16)24(22(27)13-23(28)29)25(30)31-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,24H,13-14,27H2,(H,28,29)/t22-,24?/m0/s1
InChIKeyZFJBDWMQQYJVFW-OWJIYDKWSA-N
XLogP4.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.58
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,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 29416776
(3R)-3-amino-4-(3,4-difluorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820617
3-amino-5-(9H-fluoren-9-ylmethoxy)-4-naphthalen-2-yl-5-oxopentanoic acid
CID 74324932
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 24820634
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-thiophen-2-ylpentanoic acid
CID 24820684
(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923908
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate
CID 174782761
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612
(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350343
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
The IUPAC name of (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid (CID 24820695) is (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
The canonical SMILES for (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid is N[C@@H](CC(=O)O)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
The InChIKey is ZFJBDWMQQYJVFW-OWJIYDKWSA-N. The full InChI is InChI=1S/C25H22ClNO4/c26-16-7-5-6-15(12-16)24(22(27)13-23(28)29)25(30)31-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,24H,13-14,27H2,(H,28,29)/t22-,24?/m0/s1.
What are the key properties of (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?
(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid has a molecular weight of 435.91 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid is sourced from PubChem (CID 24820695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).