2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid

C23H26N2O5 — CID 71343106

IUPAC2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H26N2O5/c1-13(2)20(22(27)28)25-21(26)14(3)24-23(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,13-14,19-20H,12H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyCVUPNZGFKNTZNW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.14
Rot. Bonds7

About 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid (PubChem CID 71343106) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
PubChem CID71343106
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H26N2O5/c1-13(2)20(22(27)28)25-21(26)14(3)24-23(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,13-14,19-20H,12H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyCVUPNZGFKNTZNW-UHFFFAOYSA-N
XLogP3.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid
CID 165494965
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid (CID 71343106) is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid?
The InChIKey is CVUPNZGFKNTZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-13(2)20(22(27)28)25-21(26)14(3)24-23(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,13-14,19-20H,12H2,1-3H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid?
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 71343106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).