2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid

C25H29N3O8 — CID 4712560

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NOCC(=O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H29N3O8/c1-25(2,3)36-24(33)28-35-14-21(29)26-12-20(22(30)31)27-23(32)34-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,26,29)(H,27,32)(H,28,33)(H,30,31)
InChIKeyKHRQNEDYPNTPKW-UHFFFAOYSA-N
MW499.52 g/mol
LogP2.55
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid (PubChem CID 4712560) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid
PubChem CID4712560
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NOCC(=O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H29N3O8/c1-25(2,3)36-24(33)28-35-14-21(29)26-12-20(22(30)31)27-23(32)34-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,26,29)(H,27,32)(H,28,33)(H,30,31)
InChIKeyKHRQNEDYPNTPKW-UHFFFAOYSA-N
XLogP2.55
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid
CID 155885797
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoylamino]propanoic acid
CID 138611833
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
CID 138611797
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
CID 90987008
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 177277679
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-trimethylsilylethoxycarbonylamino)propanoic acid
CID 156629622
tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate
CID 71050760
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid (CID 4712560) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid is CC(C)(C)OC(=O)NOCC(=O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid?
The InChIKey is KHRQNEDYPNTPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O8/c1-25(2,3)36-24(33)28-35-14-21(29)26-12-20(22(30)31)27-23(32)34-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,26,29)(H,27,32)(H,28,33)(H,30,31).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid has a molecular weight of 499.52 g/mol, XLogP of 2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 4712560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).