3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid

C27H32N2O8 — CID 158307652

IUPAC3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid
SMILESCCC(=O)CCC(=O)O.O=C(O)CCNC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22N2O5.C6H10O3/c24-19(22-12-10-20(25)26)9-11-23-21(27)28-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;1-2-5(7)3-4-6(8)9/h1-8,18H,9-13H2,(H,22,24)(H,23,27)(H,25,26);2-4H2,1H3,(H,8,9)
InChIKeyGNGZKVLAQXVAFK-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.34
Rot. Bonds12

About 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid

3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid (PubChem CID 158307652) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid.

Molecular Properties

Compound Name3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid
PubChem CID158307652
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid
SMILESCCC(=O)CCC(=O)O.O=C(O)CCNC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22N2O5.C6H10O3/c24-19(22-12-10-20(25)26)9-11-23-21(27)28-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;1-2-5(7)3-4-6(8)9/h1-8,18H,9-13H2,(H,22,24)(H,23,27)(H,25,26);2-4H2,1H3,(H,8,9)
InChIKeyGNGZKVLAQXVAFK-UHFFFAOYSA-N
XLogP3.34
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748
3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 161068795
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;propane
CID 143718788
3-(9H-fluoren-9-ylmethoxycarbonylcarbamoylamino)propanoic acid
CID 58223908
9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate
CID 70700200
9H-fluoren-9-ylmethyl N-(2-hydroxy-5-oxoheptyl)carbamate
CID 159000413
9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate;hydrochloride
CID 70700199
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid?
The IUPAC name of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid (CID 158307652) is 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid.
What is the SMILES notation for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid?
The canonical SMILES for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid is CCC(=O)CCC(=O)O.O=C(O)CCNC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid?
The InChIKey is GNGZKVLAQXVAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5.C6H10O3/c24-19(22-12-10-20(25)26)9-11-23-21(27)28-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;1-2-5(7)3-4-6(8)9/h1-8,18H,9-13H2,(H,22,24)(H,23,27)(H,25,26);2-4H2,1H3,(H,8,9).
What are the key properties of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid?
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid has a molecular weight of 512.56 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid;4-oxohexanoic acid is sourced from PubChem (CID 158307652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).