benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate

C16H22N2O4S — CID 86654757

IUPACbenzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=S)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-16(2,3)22-15(20)18-12(9-13(17)23)14(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,23)(H,18,20)/t12-/m0/s1
InChIKeyJMOLBYUUZZKKHG-LBPRGKRZSA-N
MW338.43 g/mol
LogP2.30
Rot. Bonds6

About benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate

benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate (PubChem CID 86654757) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
PubChem CID86654757
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namebenzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=S)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-16(2,3)22-15(20)18-12(9-13(17)23)14(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,23)(H,18,20)/t12-/m0/s1
InChIKeyJMOLBYUUZZKKHG-LBPRGKRZSA-N
XLogP2.30
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
The IUPAC name of benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate (CID 86654757) is benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate.
What is the SMILES notation for benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
The canonical SMILES for benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate is CC(C)(C)OC(=O)N[C@@H](CC(N)=S)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
The InChIKey is JMOLBYUUZZKKHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-16(2,3)22-15(20)18-12(9-13(17)23)14(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,23)(H,18,20)/t12-/m0/s1.
What are the key properties of benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate has a molecular weight of 338.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate is sourced from PubChem (CID 86654757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).