(2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H23ClN2O4 — CID 172530118

IUPAC(2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCN(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O4/c1-28(17-12-10-16(26)11-13-17)14-23(24(29)30)27-25(31)32-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyMDWJMMBPTCXQSS-QHCPKHFHSA-N
MW450.92 g/mol
LogP4.77
Rot. Bonds7

About (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 172530118) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID172530118
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name(2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCN(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O4/c1-28(17-12-10-16(26)11-13-17)14-23(24(29)30)27-25(31)32-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyMDWJMMBPTCXQSS-QHCPKHFHSA-N
XLogP4.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 125462967
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894328
(2R)-3-[bis(2-hydroxyethyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91872877
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
3-(dimethylamino)-2-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 165458917
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 172530118) is (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CN(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MDWJMMBPTCXQSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-28(17-12-10-16(26)11-13-17)14-23(24(29)30)27-25(31)32-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,27,31)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 450.92 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 172530118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).