tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate

C18H27N3O4 — CID 57223733

IUPACtert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1CCCC(N)=O
InChIInChI=1S/C18H27N3O4/c1-12(20-17(24)25-18(2,3)4)16(23)21-14-10-6-5-8-13(14)9-7-11-15(19)22/h5-6,8,10,12H,7,9,11H2,1-4H3,(H2,19,22)(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyZXAONWIMOKECPR-LBPRGKRZSA-N
MW349.43 g/mol
LogP2.35
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 57223733) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID57223733
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1CCCC(N)=O
InChIInChI=1S/C18H27N3O4/c1-12(20-17(24)25-18(2,3)4)16(23)21-14-10-6-5-8-13(14)9-7-11-15(19)22/h5-6,8,10,12H,7,9,11H2,1-4H3,(H2,19,22)(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyZXAONWIMOKECPR-LBPRGKRZSA-N
XLogP2.35
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
CID 123183364
CID 123183364
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate (CID 57223733) is tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1CCCC(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZXAONWIMOKECPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(20-17(24)25-18(2,3)4)16(23)21-14-10-6-5-8-13(14)9-7-11-15(19)22/h5-6,8,10,12H,7,9,11H2,1-4H3,(H2,19,22)(H,20,24)(H,21,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57223733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).