(2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid

C22H23NO6 — CID 163597878

IUPAC(2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C[C@H](NC(=O)OCC1C2=C(CCC=C2)c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6/c1-2-11-28-20(24)12-19(21(25)26)23-22(27)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-3,5-7,9-10,18-19H,1,4,8,11-13H2,(H,23,27)(H,25,26)/t18?,19-/m0/s1
InChIKeyGVBCVQVUDUDDHE-GGYWPGCISA-N
MW397.43 g/mol
LogP3.19
Rot. Bonds8

About (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid

(2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid (PubChem CID 163597878) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
PubChem CID163597878
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C[C@H](NC(=O)OCC1C2=C(CCC=C2)c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6/c1-2-11-28-20(24)12-19(21(25)26)23-22(27)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-3,5-7,9-10,18-19H,1,4,8,11-13H2,(H,23,27)(H,25,26)/t18?,19-/m0/s1
InChIKeyGVBCVQVUDUDDHE-GGYWPGCISA-N
XLogP3.19
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 166795751
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-oxo-2-prop-2-enoxyethyl)piperidin-4-yl]propanoic acid
CID 177277827
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 175979478
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 19697109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
The IUPAC name of (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid (CID 163597878) is (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
The canonical SMILES for (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid is C=CCOC(=O)C[C@H](NC(=O)OCC1C2=C(CCC=C2)c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
The InChIKey is GVBCVQVUDUDDHE-GGYWPGCISA-N. The full InChI is InChI=1S/C22H23NO6/c1-2-11-28-20(24)12-19(21(25)26)23-22(27)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-3,5-7,9-10,18-19H,1,4,8,11-13H2,(H,23,27)(H,25,26)/t18?,19-/m0/s1.
What are the key properties of (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
(2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 163597878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).