tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate

C10H18N2O5 — CID 130405478

IUPACtert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)C(N)=O
InChIInChI=1S/C10H18N2O5/c1-5(13)6(7(14)8(11)15)12-9(16)17-10(2,3)4/h5-6,13H,1-4H3,(H2,11,15)(H,12,16)/t5-,6+/m1/s1
InChIKeyBMHFDZZZKHTCGI-RITPCOANSA-N
MW246.26 g/mol
LogP-0.69
Rot. Bonds4

About tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate (PubChem CID 130405478) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
PubChem CID130405478
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Nametert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)C(N)=O
InChIInChI=1S/C10H18N2O5/c1-5(13)6(7(14)8(11)15)12-9(16)17-10(2,3)4/h5-6,13H,1-4H3,(H2,11,15)(H,12,16)/t5-,6+/m1/s1
InChIKeyBMHFDZZZKHTCGI-RITPCOANSA-N
XLogP-0.69
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87920058
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
(2S,3S)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 13488982
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate
CID 140666148
tert-butyl (2S,3R)-3-hydroxy-2-(propan-2-ylamino)butanoate
CID 134164851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate (CID 130405478) is tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate is C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)C(N)=O.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate?
The InChIKey is BMHFDZZZKHTCGI-RITPCOANSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(13)6(7(14)8(11)15)12-9(16)17-10(2,3)4/h5-6,13H,1-4H3,(H2,11,15)(H,12,16)/t5-,6+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate has a molecular weight of 246.26 g/mol, XLogP of -0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 130405478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).