dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate

C17H24N2O6 — CID 25188721

IUPACdimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H24N2O6/c1-23-12-6-4-11(5-7-12)10-13(18)16(21)19-14(17(22)25-3)8-9-15(20)24-2/h4-7,13-14H,8-10,18H2,1-3H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyPKVMOLSQFPHMRO-KBPBESRZSA-N
MW352.39 g/mol
LogP0.18
Rot. Bonds9

About dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate

dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate (PubChem CID 25188721) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
PubChem CID25188721
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Namedimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H24N2O6/c1-23-12-6-4-11(5-7-12)10-13(18)16(21)19-14(17(22)25-3)8-9-15(20)24-2/h4-7,13-14H,8-10,18H2,1-3H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyPKVMOLSQFPHMRO-KBPBESRZSA-N
XLogP0.18
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 89117111
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate
CID 123268111

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate (CID 25188721) is dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate?
The InChIKey is PKVMOLSQFPHMRO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-23-12-6-4-11(5-7-12)10-13(18)16(21)19-14(17(22)25-3)8-9-15(20)24-2/h4-7,13-14H,8-10,18H2,1-3H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate?
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate has a molecular weight of 352.39 g/mol, XLogP of 0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate is sourced from PubChem (CID 25188721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).