2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid

C14H26N2O5S — CID 10664461

IUPAC2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
SMILESCCSC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C14H26N2O5S/c1-7-22-11(12(18)19)16-10(17)9(8(2)3)15-13(20)21-14(4,5)6/h8-9,11H,7H2,1-6H3,(H,15,20)(H,16,17)(H,18,19)/t9-,11?/m0/s1
InChIKeyOIVHUWKLFXHVCT-FTNKSUMCSA-N
MW334.44 g/mol
LogP1.82
Rot. Bonds7

About 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid

2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid (PubChem CID 10664461) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
PubChem CID10664461
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Name2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
SMILESCCSC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C14H26N2O5S/c1-7-22-11(12(18)19)16-10(17)9(8(2)3)15-13(20)21-14(4,5)6/h8-9,11H,7H2,1-6H3,(H,15,20)(H,16,17)(H,18,19)/t9-,11?/m0/s1
InChIKeyOIVHUWKLFXHVCT-FTNKSUMCSA-N
XLogP1.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The IUPAC name of 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid (CID 10664461) is 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The canonical SMILES for 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid is CCSC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The InChIKey is OIVHUWKLFXHVCT-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-7-22-11(12(18)19)16-10(17)9(8(2)3)15-13(20)21-14(4,5)6/h8-9,11H,7H2,1-6H3,(H,15,20)(H,16,17)(H,18,19)/t9-,11?/m0/s1.
What are the key properties of 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid has a molecular weight of 334.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid is sourced from PubChem (CID 10664461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).