2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C24H25NO4 — CID 102466983

IUPAC2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESC#CC(C)(C)OC(=O)[C@H](CC)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25NO4/c1-5-21(22(26)29-24(3,4)6-2)25-23(27)28-15-20-18-13-9-7-11-16(18)17-12-8-10-14-19(17)20/h2,7-14,20-21H,5,15H2,1,3-4H3,(H,25,27)/t21-/m0/s1
InChIKeyKIXHJGHTHCEETR-NRFANRHFSA-N
MW391.47 g/mol
LogP4.26
Rot. Bonds6

About 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 102466983) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID102466983
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESC#CC(C)(C)OC(=O)[C@H](CC)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25NO4/c1-5-21(22(26)29-24(3,4)6-2)25-23(27)28-15-20-18-13-9-7-11-16(18)17-12-8-10-14-19(17)20/h2,7-14,20-21H,5,15H2,1,3-4H3,(H,25,27)/t21-/m0/s1
InChIKeyKIXHJGHTHCEETR-NRFANRHFSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
CID 11734098
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoic acid
CID 165483758
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 102466983) is 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is C#CC(C)(C)OC(=O)[C@H](CC)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is KIXHJGHTHCEETR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO4/c1-5-21(22(26)29-24(3,4)6-2)25-23(27)28-15-20-18-13-9-7-11-16(18)17-12-8-10-14-19(17)20/h2,7-14,20-21H,5,15H2,1,3-4H3,(H,25,27)/t21-/m0/s1.
What are the key properties of 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 391.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102466983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).