(2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid

C26H31NO4 — CID 169440712

IUPAC(2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1C[C@H]1[C@H](C)C(=O)O
InChIInChI=1S/C26H31NO4/c1-15(2)12-24(22-13-21(22)16(3)25(28)29)27-26(30)31-14-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-11,15-16,21-24H,12-14H2,1-3H3,(H,27,30)(H,28,29)/t16-,21-,22-,24+/m0/s1
InChIKeyYENAYAGENVXXTP-IDOMGHHASA-N
MW421.54 g/mol
LogP5.30
Rot. Bonds8

About (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid

(2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid (PubChem CID 169440712) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid
PubChem CID169440712
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1C[C@H]1[C@H](C)C(=O)O
InChIInChI=1S/C26H31NO4/c1-15(2)12-24(22-13-21(22)16(3)25(28)29)27-26(30)31-14-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-11,15-16,21-24H,12-14H2,1-3H3,(H,27,30)(H,28,29)/t16-,21-,22-,24+/m0/s1
InChIKeyYENAYAGENVXXTP-IDOMGHHASA-N
XLogP5.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(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
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoic acid
CID 130275173
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 7146280
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
CID 104941327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid (CID 169440712) is (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid is CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1C[C@H]1[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid?
The InChIKey is YENAYAGENVXXTP-IDOMGHHASA-N. The full InChI is InChI=1S/C26H31NO4/c1-15(2)12-24(22-13-21(22)16(3)25(28)29)27-26(30)31-14-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-11,15-16,21-24H,12-14H2,1-3H3,(H,27,30)(H,28,29)/t16-,21-,22-,24+/m0/s1.
What are the key properties of (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid?
(2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid has a molecular weight of 421.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S)-2-[(1R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 169440712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).