benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate

C31H34N2O6 — CID 175596135

IUPACbenzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
SMILESCCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOCC(=O)OCc1ccccc1
InChIInChI=1S/C31H34N2O6/c1-3-21(2)29(30(35)32-20-37-19-28(34)38-17-22-11-5-4-6-12-22)33-31(36)39-18-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-16,21,27,29H,3,17-20H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyWNKXWNCTVMPHTR-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.77
Rot. Bonds12

About benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate

benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate (PubChem CID 175596135) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
PubChem CID175596135
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Namebenzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
SMILESCCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOCC(=O)OCc1ccccc1
InChIInChI=1S/C31H34N2O6/c1-3-21(2)29(30(35)32-20-37-19-28(34)38-17-22-11-5-4-6-12-22)33-31(36)39-18-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-16,21,27,29H,3,17-20H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyWNKXWNCTVMPHTR-UHFFFAOYSA-N
XLogP4.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate with MolForge

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Related Compounds

2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
CID 175108731
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
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate
CID 171782503
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate?
The IUPAC name of benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate (CID 175596135) is benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate.
What is the SMILES notation for benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate?
The canonical SMILES for benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate is CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate?
The InChIKey is WNKXWNCTVMPHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-3-21(2)29(30(35)32-20-37-19-28(34)38-17-22-11-5-4-6-12-22)33-31(36)39-18-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-16,21,27,29H,3,17-20H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate?
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate has a molecular weight of 530.62 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate is sourced from PubChem (CID 175596135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).