tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C15H31N3O4 — CID 86629834

IUPACtert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC[C@H](O)CN
InChIInChI=1S/C15H31N3O4/c1-10(2)8-12(18-14(21)22-15(3,4)5)13(20)17-7-6-11(19)9-16/h10-12,19H,6-9,16H2,1-5H3,(H,17,20)(H,18,21)/t11-,12-/m0/s1
InChIKeyUJCVYFSCHANKRL-RYUDHWBXSA-N
MW317.43 g/mol
LogP0.75
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 86629834) has the molecular formula C15H31N3O4 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID86629834
Molecular FormulaC15H31N3O4
Molecular Weight317.43 g/mol
Exact Mass317.23
IUPAC Nametert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC[C@H](O)CN
InChIInChI=1S/C15H31N3O4/c1-10(2)8-12(18-14(21)22-15(3,4)5)13(20)17-7-6-11(19)9-16/h10-12,19H,6-9,16H2,1-5H3,(H,17,20)(H,18,21)/t11-,12-/m0/s1
InChIKeyUJCVYFSCHANKRL-RYUDHWBXSA-N
XLogP0.75
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate
CID 50943912
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 86629834) is tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC[C@H](O)CN.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is UJCVYFSCHANKRL-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H31N3O4/c1-10(2)8-12(18-14(21)22-15(3,4)5)13(20)17-7-6-11(19)9-16/h10-12,19H,6-9,16H2,1-5H3,(H,17,20)(H,18,21)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 0.75, 8 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-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 86629834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).