2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid

C25H28N2O7S — CID 165499625

IUPAC2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCS(=O)(=O)C(CC(=O)O)C1
InChIInChI=1S/C25H28N2O7S/c1-2-22(24(30)27-11-12-35(32,33)16(14-27)13-23(28)29)26-25(31)34-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,16,21-22H,2,11-15H2,1H3,(H,26,31)(H,28,29)/t16?,22-/m0/s1
InChIKeyKRZYMNOTSHFJGL-XLDIYJRPSA-N
MW500.57 g/mol
LogP2.40
Rot. Bonds7

About 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid

2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid (PubChem CID 165499625) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid
PubChem CID165499625
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Name2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCS(=O)(=O)C(CC(=O)O)C1
InChIInChI=1S/C25H28N2O7S/c1-2-22(24(30)27-11-12-35(32,33)16(14-27)13-23(28)29)26-25(31)34-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,16,21-22H,2,11-15H2,1H3,(H,26,31)(H,28,29)/t16?,22-/m0/s1
InChIKeyKRZYMNOTSHFJGL-XLDIYJRPSA-N
XLogP2.40
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165494730
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193858
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
2-[(2R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetic acid
CID 165481439
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3,3-dimethylpiperidine-2-carboxylic acid
CID 165471293
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178203050
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoic acid
CID 165483758
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
CID 160943823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid (CID 165499625) is 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid is CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCS(=O)(=O)C(CC(=O)O)C1.
What is the InChIKey of 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid?
The InChIKey is KRZYMNOTSHFJGL-XLDIYJRPSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-2-22(24(30)27-11-12-35(32,33)16(14-27)13-23(28)29)26-25(31)34-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,16,21-22H,2,11-15H2,1H3,(H,26,31)(H,28,29)/t16?,22-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid?
2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid is sourced from PubChem (CID 165499625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).