tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate

C11H22N2O4 — CID 87458449

IUPACtert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCO
InChIInChI=1S/C11H22N2O4/c1-8(9(15)12-6-5-7-14)13-10(16)17-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,12,15)(H,13,16)/t8-/m0/s1
InChIKeyYAGZVDQGKHXGNC-QMMMGPOBSA-N
MW246.31 g/mol
LogP0.40
Rot. Bonds5

About tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 87458449) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
PubChem CID87458449
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Nametert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCO
InChIInChI=1S/C11H22N2O4/c1-8(9(15)12-6-5-7-14)13-10(16)17-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,12,15)(H,13,16)/t8-/m0/s1
InChIKeyYAGZVDQGKHXGNC-QMMMGPOBSA-N
XLogP0.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[(2S)-1-[3-[4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propylamino]butylamino]propylamino]-1-oxopropan-2-yl]carbamate
CID 11006083
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131
methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
CID 11025778
tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
CID 126708064
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
tert-butyl N-[1-oxo-1-(2,3,3-trimethylbutylamino)propan-2-yl]carbamate
CID 78966459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate (CID 87458449) is tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCO.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is YAGZVDQGKHXGNC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-8(9(15)12-6-5-7-14)13-10(16)17-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,12,15)(H,13,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 0.40, 5 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-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87458449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).