(2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H34N2O8S — CID 101240943

IUPAC(2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)(C)SC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H34N2O8S/c1-21(2,3)33-20(30)25-23(6,18(27)28)14-34-22(4,5)16(17(26)31-7)24-19(29)32-13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,24,29)(H,25,30)(H,27,28)/t16-,23+/m0/s1
InChIKeyWSWNFYMLAJDKNQ-QMHKHESXSA-N
MW498.60 g/mol
LogP3.33
Rot. Bonds10

About (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 101240943) has the molecular formula C23H34N2O8S and a molecular weight of 498.60 g/mol. Its IUPAC name is (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID101240943
Molecular FormulaC23H34N2O8S
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Name(2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)(C)SC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H34N2O8S/c1-21(2,3)33-20(30)25-23(6,18(27)28)14-34-22(4,5)16(17(26)31-7)24-19(29)32-13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,24,29)(H,25,30)(H,27,28)/t16-,23+/m0/s1
InChIKeyWSWNFYMLAJDKNQ-QMHKHESXSA-N
XLogP3.33
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10254762
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 101240943) is (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)(C)SC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WSWNFYMLAJDKNQ-QMHKHESXSA-N. The full InChI is InChI=1S/C23H34N2O8S/c1-21(2,3)33-20(30)25-23(6,18(27)28)14-34-22(4,5)16(17(26)31-7)24-19(29)32-13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,24,29)(H,25,30)(H,27,28)/t16-,23+/m0/s1.
What are the key properties of (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 498.60 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 101240943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).