tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate

C26H32N2O5 — CID 54771632

IUPACtert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCC(C)NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-16(2)27-23(29)14-22(24(30)33-26(3,4)5)28-25(31)32-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,16,21-22H,14-15H2,1-5H3,(H,27,29)(H,28,31)/t22-/m0/s1
InChIKeyIUNCASCHBFNHLN-QFIPXVFZSA-N
MW452.55 g/mol
LogP4.15
Rot. Bonds7

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate (PubChem CID 54771632) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
PubChem CID54771632
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCC(C)NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-16(2)27-23(29)14-22(24(30)33-26(3,4)5)28-25(31)32-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,16,21-22H,14-15H2,1-5H3,(H,27,29)(H,28,31)/t22-/m0/s1
InChIKeyIUNCASCHBFNHLN-QFIPXVFZSA-N
XLogP4.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate
CID 162717192
1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11092433
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate?
The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate (CID 54771632) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate is CC(C)NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate?
The InChIKey is IUNCASCHBFNHLN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-16(2)27-23(29)14-22(24(30)33-26(3,4)5)28-25(31)32-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,16,21-22H,14-15H2,1-5H3,(H,27,29)(H,28,31)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate?
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate has a molecular weight of 452.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 54771632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).