butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate

C31H34N2O6 — CID 176639188

IUPACbutyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34N2O6/c1-2-3-17-37-30(35)28(18-22-11-5-4-6-12-22)39-21-33-29(34)19-32-31(36)38-20-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-16,27-28H,2-3,17-21H2,1H3,(H,32,36)(H,33,34)
InChIKeyYLFDPZRWJXDOFN-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.57
Rot. Bonds13

About butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate

butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate (PubChem CID 176639188) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate
PubChem CID176639188
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Namebutyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34N2O6/c1-2-3-17-37-30(35)28(18-22-11-5-4-6-12-22)39-21-33-29(34)19-32-31(36)38-20-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-16,27-28H,2-3,17-21H2,1H3,(H,32,36)(H,33,34)
InChIKeyYLFDPZRWJXDOFN-UHFFFAOYSA-N
XLogP4.57
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.57
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 butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate with MolForge

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Related Compounds

butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]butanoate
CID 176639180
2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid
CID 122686223
benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate
CID 169224942
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 172553228
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
2-[[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]methoxy]acetic acid
CID 172594576
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
CID 175108731

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate?
The IUPAC name of butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate (CID 176639188) is butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate.
What is the SMILES notation for butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate?
The canonical SMILES for butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate is CCCCOC(=O)C(Cc1ccccc1)OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate?
The InChIKey is YLFDPZRWJXDOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-2-3-17-37-30(35)28(18-22-11-5-4-6-12-22)39-21-33-29(34)19-32-31(36)38-20-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-16,27-28H,2-3,17-21H2,1H3,(H,32,36)(H,33,34).
What are the key properties of butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate?
butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate has a molecular weight of 530.62 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate is sourced from PubChem (CID 176639188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).