methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate

C25H26N2O5 — CID 71725500

IUPACmethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate
SMILESC#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C25H26N2O5/c1-5-10-21(22(28)27-25(2,3)23(29)31-4)26-24(30)32-15-20-18-13-8-6-11-16(18)17-12-7-9-14-19(17)20/h1,6-9,11-14,20-21H,10,15H2,2-4H3,(H,26,30)(H,27,28)/t21-/m0/s1
InChIKeyZDTLVPBFEVVFCC-NRFANRHFSA-N
MW434.49 g/mol
LogP2.98
Rot. Bonds7

About methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate

methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate (PubChem CID 71725500) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate
PubChem CID71725500
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Namemethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate
SMILESC#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C25H26N2O5/c1-5-10-21(22(28)27-25(2,3)23(29)31-4)26-24(30)32-15-20-18-13-8-6-11-16(18)17-12-7-9-14-19(17)20/h1,6-9,11-14,20-21H,10,15H2,2-4H3,(H,26,30)(H,27,28)/t21-/m0/s1
InChIKeyZDTLVPBFEVVFCC-NRFANRHFSA-N
XLogP2.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoic acid
CID 165483758
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002
9H-fluoren-9-ylmethyl N-[(2R)-1-oxopent-4-yn-2-yl]carbamate
CID 89011784
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
CID 166644004
2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 102466983
methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate
CID 71725581
2-cyclopropyl-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]amino]propanoic acid
CID 165447315
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]-2-methylpropanoic acid
CID 175957409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate (CID 71725500) is methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate is C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate?
The InChIKey is ZDTLVPBFEVVFCC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-5-10-21(22(28)27-25(2,3)23(29)31-4)26-24(30)32-15-20-18-13-8-6-11-16(18)17-12-7-9-14-19(17)20/h1,6-9,11-14,20-21H,10,15H2,2-4H3,(H,26,30)(H,27,28)/t21-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate?
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate has a molecular weight of 434.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 71725500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).