3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid

C26H31N3O8 — CID 161068795

IUPAC3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid
SMILESCCCC(=O)NCCC(=O)O.O=C(O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H18N2O5.C7H13NO3/c22-17(20-10-18(23)24)9-21-19(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2-3-6(9)8-5-4-7(10)11/h1-8,16H,9-11H2,(H,20,22)(H,21,25)(H,23,24);2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyUEJQDCIKRIEBQT-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.10
Rot. Bonds11

About 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid

3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid (PubChem CID 161068795) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid
PubChem CID161068795
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid
SMILESCCCC(=O)NCCC(=O)O.O=C(O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H18N2O5.C7H13NO3/c22-17(20-10-18(23)24)9-21-19(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2-3-6(9)8-5-4-7(10)11/h1-8,16H,9-11H2,(H,20,22)(H,21,25)(H,23,24);2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyUEJQDCIKRIEBQT-UHFFFAOYSA-N
XLogP2.10
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid
CID 158307652
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;propane
CID 143718788
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
2-[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]phenyl]acetic acid
CID 102122046
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
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]acetic acid
CID 58108393
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid (CID 161068795) is 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid is CCCC(=O)NCCC(=O)O.O=C(O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid?
The InChIKey is UEJQDCIKRIEBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5.C7H13NO3/c22-17(20-10-18(23)24)9-21-19(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2-3-6(9)8-5-4-7(10)11/h1-8,16H,9-11H2,(H,20,22)(H,21,25)(H,23,24);2-5H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid?
3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid has a molecular weight of 513.55 g/mol, XLogP of 2.10, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 161068795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).