(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate

C21H20NO4- — CID 7019924

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate
SMILESC=C(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]
InChIInChI=1S/C21H21NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,1,11-12H2,2H3,(H,22,25)(H,23,24)/p-1/t19-/m0/s1
InChIKeyYUPPKUMKKSBZRL-IBGZPJMESA-M
MW350.39 g/mol
LogP2.61
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate (PubChem CID 7019924) has the molecular formula C21H20NO4- and a molecular weight of 350.39 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate
PubChem CID7019924
Molecular FormulaC21H20NO4-
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate
SMILESC=C(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]
InChIInChI=1S/C21H21NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,1,11-12H2,2H3,(H,22,25)(H,23,24)/p-1/t19-/m0/s1
InChIKeyYUPPKUMKKSBZRL-IBGZPJMESA-M
XLogP2.61
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 6921835
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7010380
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480446
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480433
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
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
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate
CID 91825812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate (CID 7019924) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate is C=C(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-].
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate?
The InChIKey is YUPPKUMKKSBZRL-IBGZPJMESA-M. The full InChI is InChI=1S/C21H21NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,1,11-12H2,2H3,(H,22,25)(H,23,24)/p-1/t19-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate has a molecular weight of 350.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate is sourced from PubChem (CID 7019924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).