ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate

C14H26N2O6S — CID 10498054

IUPACethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate
SMILESCCOC(=O)[C@H](CO)NC(=S)[C@H](COC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6S/c1-6-21-12(18)9(7-17)15-11(23)10(8-20-5)16-13(19)22-14(2,3)4/h9-10,17H,6-8H2,1-5H3,(H,15,23)(H,16,19)/t9-,10-/m0/s1
InChIKeyPQVFAVSFMSEBRU-UWVGGRQHSA-N
MW350.44 g/mol
LogP0.37
Rot. Bonds8

About ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate

ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate (PubChem CID 10498054) has the molecular formula C14H26N2O6S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate
PubChem CID10498054
Molecular FormulaC14H26N2O6S
Molecular Weight350.44 g/mol
Exact Mass350.15
IUPAC Nameethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate
SMILESCCOC(=O)[C@H](CO)NC(=S)[C@H](COC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6S/c1-6-21-12(18)9(7-17)15-11(23)10(8-20-5)16-13(19)22-14(2,3)4/h9-10,17H,6-8H2,1-5H3,(H,15,23)(H,16,19)/t9-,10-/m0/s1
InChIKeyPQVFAVSFMSEBRU-UWVGGRQHSA-N
XLogP0.37
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
2-methylprop-2-enyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24766111

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate (CID 10498054) is ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate is CCOC(=O)[C@H](CO)NC(=S)[C@H](COC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate?
The InChIKey is PQVFAVSFMSEBRU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N2O6S/c1-6-21-12(18)9(7-17)15-11(23)10(8-20-5)16-13(19)22-14(2,3)4/h9-10,17H,6-8H2,1-5H3,(H,15,23)(H,16,19)/t9-,10-/m0/s1.
What are the key properties of ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate?
ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate has a molecular weight of 350.44 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate is sourced from PubChem (CID 10498054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).