methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate

C29H30N2O5 — CID 101161019

IUPACmethyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O5/c1-29(2,27(33)30-25(26(32)35-3)17-19-11-5-4-6-12-19)31-28(34)36-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,17-18H2,1-3H3,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeyWKBZFRXZGRGGRH-VWLOTQADSA-N
MW486.57 g/mol
LogP4.20
Rot. Bonds8

About methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 101161019) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
PubChem CID101161019
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Namemethyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O5/c1-29(2,27(33)30-25(26(32)35-3)17-19-11-5-4-6-12-19)31-28(34)36-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,17-18H2,1-3H3,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeyWKBZFRXZGRGGRH-VWLOTQADSA-N
XLogP4.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 11248754
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-2-methylpropanoate
CID 15384394
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 101161019) is methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is WKBZFRXZGRGGRH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-29(2,27(33)30-25(26(32)35-3)17-19-11-5-4-6-12-19)31-28(34)36-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,17-18H2,1-3H3,(H,30,33)(H,31,34)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 486.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101161019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).