[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate

C25H29N3O6 — CID 170745511

IUPAC[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)CNC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C25H29N3O6/c1-15(2)23(24(31)26-12-22(30)27-14-34-16(3)29)28-25(32)33-13-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15,21,23H,12-14H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyLPZZVRNBJUGDMJ-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.30
Rot. Bonds9

About [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate

[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate (PubChem CID 170745511) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate.

Molecular Properties

Compound Name[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
PubChem CID170745511
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)CNC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C25H29N3O6/c1-15(2)23(24(31)26-12-22(30)27-14-34-16(3)29)28-25(32)33-13-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15,21,23H,12-14H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyLPZZVRNBJUGDMJ-UHFFFAOYSA-N
XLogP2.30
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22078199
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170589997
[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 177453525

Frequently Asked Questions

What is the IUPAC name of [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate?
The IUPAC name of [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate (CID 170745511) is [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate.
What is the SMILES notation for [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate?
The canonical SMILES for [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate is CC(=O)OCNC(=O)CNC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate?
The InChIKey is LPZZVRNBJUGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-15(2)23(24(31)26-12-22(30)27-14-34-16(3)29)28-25(32)33-13-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15,21,23H,12-14H2,1-3H3,(H,26,31)(H,27,30)(H,28,32).
What are the key properties of [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate?
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate has a molecular weight of 467.52 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate is sourced from PubChem (CID 170745511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).