tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate

C28H35N3O5 — CID 162717192

IUPACtert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCN1CCN(C(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-26(33)24(17-25(32)31-15-13-30(4)14-16-31)29-27(34)35-18-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-24H,13-18H2,1-4H3,(H,29,34)/t24-/m0/s1
InChIKeyHXQNNYTVNZLNCI-DEOSSOPVSA-N
MW493.60 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 162717192) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate
PubChem CID162717192
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCN1CCN(C(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-26(33)24(17-25(32)31-15-13-30(4)14-16-31)29-27(34)35-18-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-24H,13-18H2,1-4H3,(H,29,34)/t24-/m0/s1
InChIKeyHXQNNYTVNZLNCI-DEOSSOPVSA-N
XLogP3.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
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
(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)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
CID 102121682
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)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate (CID 162717192) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate is CN1CCN(C(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is HXQNNYTVNZLNCI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-28(2,3)36-26(33)24(17-25(32)31-15-13-30(4)14-16-31)29-27(34)35-18-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-24H,13-18H2,1-4H3,(H,29,34)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 493.60 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 162717192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).