tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate

C36H36N2O5 — CID 175509775

IUPACtert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(NC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)c1
InChIInChI=1S/C36H36N2O5/c1-36(2,3)43-34(40)21-24-12-11-15-26(20-24)37-33(39)22-32(25-13-5-4-6-14-25)38-35(41)42-23-31-29-18-9-7-16-27(29)28-17-8-10-19-30(28)31/h4-20,31-32H,21-23H2,1-3H3,(H,37,39)(H,38,41)/t32-/m0/s1
InChIKeyFLZJLKBYJRPNGZ-YTTGMZPUSA-N
MW576.69 g/mol
LogP7.18
Rot. Bonds9

About tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate

tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate (PubChem CID 175509775) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate
PubChem CID175509775
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Nametert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(NC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)c1
InChIInChI=1S/C36H36N2O5/c1-36(2,3)43-34(40)21-24-12-11-15-26(20-24)37-33(39)22-32(25-13-5-4-6-14-25)38-35(41)42-23-31-29-18-9-7-16-27(29)28-17-8-10-19-30(28)31/h4-20,31-32H,21-23H2,1-3H3,(H,37,39)(H,38,41)/t32-/m0/s1
InChIKeyFLZJLKBYJRPNGZ-YTTGMZPUSA-N
XLogP7.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid
CID 165446804
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 87297882
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 150861641
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103841394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate (CID 175509775) is tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate is CC(C)(C)OC(=O)Cc1cccc(NC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)c1.
What is the InChIKey of tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate?
The InChIKey is FLZJLKBYJRPNGZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-36(2,3)43-34(40)21-24-12-11-15-26(20-24)37-33(39)22-32(25-13-5-4-6-14-25)38-35(41)42-23-31-29-18-9-7-16-27(29)28-17-8-10-19-30(28)31/h4-20,31-32H,21-23H2,1-3H3,(H,37,39)(H,38,41)/t32-/m0/s1.
What are the key properties of tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate?
tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate has a molecular weight of 576.69 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate is sourced from PubChem (CID 175509775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).