tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C14H27N3O5 — CID 102247378

IUPACtert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H27N3O5/c1-8(2)10(17-13(21)22-14(3,4)5)12(20)16-9(7-18)11(19)15-6/h8-10,18H,7H2,1-6H3,(H,15,19)(H,16,20)(H,17,21)/t9-,10-/m0/s1
InChIKeyVZBOMFCTTQYEHW-UWVGGRQHSA-N
MW317.39 g/mol
LogP-0.24
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 102247378) has the molecular formula C14H27N3O5 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID102247378
Molecular FormulaC14H27N3O5
Molecular Weight317.39 g/mol
Exact Mass317.20
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H27N3O5/c1-8(2)10(17-13(21)22-14(3,4)5)12(20)16-9(7-18)11(19)15-6/h8-10,18H,7H2,1-6H3,(H,15,19)(H,16,20)(H,17,21)/t9-,10-/m0/s1
InChIKeyVZBOMFCTTQYEHW-UWVGGRQHSA-N
XLogP-0.24
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl N-[(2R)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
CID 87558504
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 102247378) is tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VZBOMFCTTQYEHW-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H27N3O5/c1-8(2)10(17-13(21)22-14(3,4)5)12(20)16-9(7-18)11(19)15-6/h8-10,18H,7H2,1-6H3,(H,15,19)(H,16,20)(H,17,21)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 317.39 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 102247378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).