methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C18H29BrN2O6 — CID 10456354

IUPACmethyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@H]1C=C(Br)C(O)CC1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29BrN2O6/c1-10(20-17(25)27-18(2,3)4)15(23)21-13(16(24)26-5)9-11-6-7-14(22)12(19)8-11/h8,10-11,13-14,22H,6-7,9H2,1-5H3,(H,20,25)(H,21,23)/t10-,11+,13-,14?/m0/s1
InChIKeyHTCUSDJWUQTTHQ-KVCLCRKTSA-N
MW449.34 g/mol
LogP2.00
Rot. Bonds6

About methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 10456354) has the molecular formula C18H29BrN2O6 and a molecular weight of 449.34 g/mol. Its IUPAC name is methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID10456354
Molecular FormulaC18H29BrN2O6
Molecular Weight449.34 g/mol
Exact Mass448.12
IUPAC Namemethyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@H]1C=C(Br)C(O)CC1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29BrN2O6/c1-10(20-17(25)27-18(2,3)4)15(23)21-13(16(24)26-5)9-11-6-7-14(22)12(19)8-11/h8,10-11,13-14,22H,6-7,9H2,1-5H3,(H,20,25)(H,21,23)/t10-,11+,13-,14?/m0/s1
InChIKeyHTCUSDJWUQTTHQ-KVCLCRKTSA-N
XLogP2.00
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 10385753
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118896971
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130394575
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 10456354) is methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)[C@H](C[C@H]1C=C(Br)C(O)CC1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is HTCUSDJWUQTTHQ-KVCLCRKTSA-N. The full InChI is InChI=1S/C18H29BrN2O6/c1-10(20-17(25)27-18(2,3)4)15(23)21-13(16(24)26-5)9-11-6-7-14(22)12(19)8-11/h8,10-11,13-14,22H,6-7,9H2,1-5H3,(H,20,25)(H,21,23)/t10-,11+,13-,14?/m0/s1.
What are the key properties of methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 449.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 10456354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).