ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate

C14H26N2O5S — CID 10472076

IUPACethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-6-20-11(17)9-15-12(18)10(7-8-22-5)16-13(19)21-14(2,3)4/h10H,6-9H2,1-5H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyOKRFDLMWMYCWRP-JTQLQIEISA-N
MW334.44 g/mol
LogP1.31
Rot. Bonds8

About ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate

ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate (PubChem CID 10472076) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
PubChem CID10472076
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Nameethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-6-20-11(17)9-15-12(18)10(7-8-22-5)16-13(19)21-14(2,3)4/h10H,6-9H2,1-5H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyOKRFDLMWMYCWRP-JTQLQIEISA-N
XLogP1.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-(methylsulfanyl)propyl]carbamate
CID 11709032
Ethyl 2-[(tert-butoxycarbonyl)amino]-3-[(2-ethoxy-2-oxoethyl)sulfanyl]propanoate
CID 2765842
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride
CID 6603394
tert-butyl 2-[[(4R)-2-oxothiazolidine-4-carbonyl]amino]acetate
CID 477574
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
tert-butyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145990604
pivaloyl-S-(N'-acetylalanyl)-cysteine ethyl ester
CID 164458
methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propanoate
CID 11054039
N-(Tert-butoxycarbonyl)-L-methionyl-L-alanine methyl ester
CID 45049922
methyl 2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]acetate hydrochloride
CID 155819620
Boc-DL-Met-DL-Met-DL-Ala-OH
CID 335313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate (CID 10472076) is ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The InChIKey is OKRFDLMWMYCWRP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-6-20-11(17)9-15-12(18)10(7-8-22-5)16-13(19)21-14(2,3)4/h10H,6-9H2,1-5H3,(H,15,18)(H,16,19)/t10-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate has a molecular weight of 334.44 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 10472076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).