(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C24H18Cl2NO4- — CID 7174494

IUPAC(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESO=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)22(12-23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/p-1/t22-/m0/s1
InChIKeySGDNJQVPUTXLPT-QFIPXVFZSA-M
MW455.32 g/mol
LogP4.71
Rot. Bonds6

About (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 7174494) has the molecular formula C24H18Cl2NO4- and a molecular weight of 455.32 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID7174494
Molecular FormulaC24H18Cl2NO4-
Molecular Weight455.32 g/mol
Exact Mass454.06
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESO=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)22(12-23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/p-1/t22-/m0/s1
InChIKeySGDNJQVPUTXLPT-QFIPXVFZSA-M
XLogP4.71
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-hydroxyphenyl)propanoate
CID 7023348
(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
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3S)-3-(2,3-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7023354
(3R)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103690038
(3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7023384
(2S)-3-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7020436
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-diphenylbutanoate
CID 7010389
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 7174494) is (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is SGDNJQVPUTXLPT-QFIPXVFZSA-M. The full InChI is InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)22(12-23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/p-1/t22-/m0/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 455.32 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 7174494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).