(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H32N2O6 — CID 169035440

IUPAC(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCN(CC(=O)OC(C)(C)C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H32N2O6/c1-5-28(15-23(29)34-26(2,3)4)14-22(24(30)31)27-25(32)33-16-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,5,14-16H2,1-4H3,(H,27,32)(H,30,31)/t22-/m0/s1
InChIKeyJBUVTVMMWAKPAE-QFIPXVFZSA-N
MW468.55 g/mol
LogP3.64
Rot. Bonds9

About (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 169035440) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID169035440
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCN(CC(=O)OC(C)(C)C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H32N2O6/c1-5-28(15-23(29)34-26(2,3)4)14-22(24(30)31)27-25(32)33-16-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,5,14-16H2,1-4H3,(H,27,32)(H,30,31)/t22-/m0/s1
InChIKeyJBUVTVMMWAKPAE-QFIPXVFZSA-N
XLogP3.64
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid
CID 171419418
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
(2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 10941982
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid
CID 177430746
(2R)-3-[bis(2-hydroxyethyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91872877
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 125462967
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 169035440) is (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCN(CC(=O)OC(C)(C)C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is JBUVTVMMWAKPAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-28(15-23(29)34-26(2,3)4)14-22(24(30)31)27-25(32)33-16-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,5,14-16H2,1-4H3,(H,27,32)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 468.55 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 169035440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).