(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

C29H29N2O6- — CID 7021126

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1
InChIInChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/p-1/t25-/m1/s1
InChIKeyKVUAOWDVYMUKPE-RUZDIDTESA-M
MW501.56 g/mol
LogP4.23
Rot. Bonds7

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (PubChem CID 7021126) has the molecular formula C29H29N2O6- and a molecular weight of 501.56 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
PubChem CID7021126
Molecular FormulaC29H29N2O6-
Molecular Weight501.56 g/mol
Exact Mass501.20
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1
InChIInChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/p-1/t25-/m1/s1
InChIKeyKVUAOWDVYMUKPE-RUZDIDTESA-M
XLogP4.23
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate with MolForge

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Related Compounds

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7010380
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl N-[4-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457427
(2S)-3-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7020436
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid
CID 177277570
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
CID 91884902
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (CID 7021126) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is CC(C)(C)OC(=O)Nc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The InChIKey is KVUAOWDVYMUKPE-RUZDIDTESA-M. The full InChI is InChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/p-1/t25-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate has a molecular weight of 501.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is sourced from PubChem (CID 7021126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).