(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid

C26H30N2O6 — CID 70658987

IUPAC(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@@H](C)OC1(C)C
InChIInChI=1S/C26H30N2O6/c1-5-21(23(29)28-22(24(30)31)15(2)34-26(28,3)4)27-25(32)33-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-22H,5,14H2,1-4H3,(H,27,32)(H,30,31)/t15-,21+,22+/m1/s1
InChIKeyVQVDVJQLFKDSQJ-YDFBLROQSA-N
MW466.53 g/mol
LogP3.74
Rot. Bonds6

About (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 70658987) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID70658987
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@@H](C)OC1(C)C
InChIInChI=1S/C26H30N2O6/c1-5-21(23(29)28-22(24(30)31)15(2)34-26(28,3)4)27-25(32)33-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-22H,5,14H2,1-4H3,(H,27,32)(H,30,31)/t15-,21+,22+/m1/s1
InChIKeyVQVDVJQLFKDSQJ-YDFBLROQSA-N
XLogP3.74
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 154573826
(4R,5S)-3-[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 133268509
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011256
(5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 155906597
1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3,3-dimethylpiperidine-2-carboxylic acid
CID 165471293
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165494730
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
CID 160943823
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid (CID 70658987) is (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid is CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@@H](C)OC1(C)C.
What is the InChIKey of (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is VQVDVJQLFKDSQJ-YDFBLROQSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-5-21(23(29)28-22(24(30)31)15(2)34-26(28,3)4)27-25(32)33-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-22H,5,14H2,1-4H3,(H,27,32)(H,30,31)/t15-,21+,22+/m1/s1.
What are the key properties of (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 70658987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).