(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H28N2O6 — CID 142490864

IUPAC(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)NC(=O)COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-24(2,3)26-21(27)14-31-13-20(22(28)29)25-23(30)32-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyGHUFVBZXRGOTMN-FQEVSTJZSA-N
MW440.50 g/mol
LogP2.91
Rot. Bonds8

About (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 142490864) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID142490864
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)NC(=O)COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-24(2,3)26-21(27)14-31-13-20(22(28)29)25-23(30)32-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyGHUFVBZXRGOTMN-FQEVSTJZSA-N
XLogP2.91
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid
CID 71482939
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
CID 178201529
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 142490864) is (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)(C)NC(=O)COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is GHUFVBZXRGOTMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-24(2,3)26-21(27)14-31-13-20(22(28)29)25-23(30)32-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 142490864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).