tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate

C10H16N2O3 — CID 87278787

IUPACtert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate
SMILESC#CCNC(=O)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-5-6-12-8(13)7(11)9(14)15-10(2,3)4/h1,7H,6,11H2,2-4H3,(H,12,13)
InChIKeyQTWRQDFYINLLAE-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.60
Rot. Bonds3

About tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate

tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate (PubChem CID 87278787) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate
PubChem CID87278787
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate
SMILESC#CCNC(=O)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-5-6-12-8(13)7(11)9(14)15-10(2,3)4/h1,7H,6,11H2,2-4H3,(H,12,13)
InChIKeyQTWRQDFYINLLAE-UHFFFAOYSA-N
XLogP-0.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
tert-butyl (2S)-2-aminopent-4-ynoate
CID 44754800
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(prop-2-ynylamino)propyl]disulfanyl]-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 102083181
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate
CID 124583347
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid
CID 174812403
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
CID 161111574
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 102364783
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
6-amino-2-methyl-N-prop-2-ynylheptanamide
CID 65292646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate?
The IUPAC name of tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate (CID 87278787) is tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate is C#CCNC(=O)C(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate?
The InChIKey is QTWRQDFYINLLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-5-6-12-8(13)7(11)9(14)15-10(2,3)4/h1,7H,6,11H2,2-4H3,(H,12,13).
What are the key properties of tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate?
tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate has a molecular weight of 212.25 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 87278787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).