tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate

C20H29N3O6S — CID 156858823

IUPACtert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)NC1(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H29N3O6S/c1-19(2,3)29-18(26)22-15(9-10-16(21)24)17(25)23-20(11-12-20)13-5-7-14(8-6-13)30(4,27)28/h5-8,15H,9-12H2,1-4H3,(H2,21,24)(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyPDJFLSYEKQITNL-HNNXBMFYSA-N
MW439.53 g/mol
LogP1.35
Rot. Bonds8

About tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 156858823) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID156858823
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)NC1(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H29N3O6S/c1-19(2,3)29-18(26)22-15(9-10-16(21)24)17(25)23-20(11-12-20)13-5-7-14(8-6-13)30(4,27)28/h5-8,15H,9-12H2,1-4H3,(H2,21,24)(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyPDJFLSYEKQITNL-HNNXBMFYSA-N
XLogP1.35
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide
CID 118784612
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11562318
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
phenacyl (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 10253840
tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
CID 155189410
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 156858823) is tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)NC1(c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is PDJFLSYEKQITNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-19(2,3)29-18(26)22-15(9-10-16(21)24)17(25)23-20(11-12-20)13-5-7-14(8-6-13)30(4,27)28/h5-8,15H,9-12H2,1-4H3,(H2,21,24)(H,22,26)(H,23,25)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 439.53 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 156858823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).