tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate

C12H23N3O4S — CID 162409667

IUPACtert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)[C@@H](CS)C(N)=O
InChIInChI=1S/C12H23N3O4S/c1-5-15(8(7-20)10(13)17)9(16)6-14-11(18)19-12(2,3)4/h8,20H,5-7H2,1-4H3,(H2,13,17)(H,14,18)/t8-/m0/s1
InChIKeyMSVXKAUISYEUAM-QMMMGPOBSA-N
MW305.40 g/mol
LogP0.14
Rot. Bonds6

About tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate (PubChem CID 162409667) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
PubChem CID162409667
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Nametert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)[C@@H](CS)C(N)=O
InChIInChI=1S/C12H23N3O4S/c1-5-15(8(7-20)10(13)17)9(16)6-14-11(18)19-12(2,3)4/h8,20H,5-7H2,1-4H3,(H2,13,17)(H,14,18)/t8-/m0/s1
InChIKeyMSVXKAUISYEUAM-QMMMGPOBSA-N
XLogP0.14
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
CID 13001867
tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 11161731
tert-butyl N-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]carbamate
CID 86653692
2-[2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]hydrazinyl]-2-oxoacetic acid
CID 87358722
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18015381
tert-butyl N-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]carbamate
CID 141407749
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18015442
tert-butyl N-[2-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015428
tert-butyl N-[2-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015522
tert-butyl N-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 127108190
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18015591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate (CID 162409667) is tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate is CCN(C(=O)CNC(=O)OC(C)(C)C)[C@@H](CS)C(N)=O.
What is the InChIKey of tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate?
The InChIKey is MSVXKAUISYEUAM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-5-15(8(7-20)10(13)17)9(16)6-14-11(18)19-12(2,3)4/h8,20H,5-7H2,1-4H3,(H2,13,17)(H,14,18)/t8-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate has a molecular weight of 305.40 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 162409667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).