(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid

C25H24N2O6S — CID 53487140

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C25H24N2O6S/c1-34(31,32)27-17-12-10-16(11-13-17)14-23(24(28)29)26-25(30)33-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23,27H,14-15H2,1H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyXUHUSTBPCQQMFH-QHCPKHFHSA-N
MW480.54 g/mol
LogP3.59
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid (PubChem CID 53487140) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
PubChem CID53487140
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C25H24N2O6S/c1-34(31,32)27-17-12-10-16(11-13-17)14-23(24(28)29)26-25(30)33-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23,27H,14-15H2,1H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyXUHUSTBPCQQMFH-QHCPKHFHSA-N
XLogP3.59
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
CID 175564084
CID 175564084
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2756113
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid (CID 53487140) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid is CS(=O)(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid?
The InChIKey is XUHUSTBPCQQMFH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-34(31,32)27-17-12-10-16(11-13-17)14-23(24(28)29)26-25(30)33-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23,27H,14-15H2,1H3,(H,26,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid has a molecular weight of 480.54 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid is sourced from PubChem (CID 53487140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).