methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C18H26N3O5+ — CID 11887563

IUPACmethyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1C[NH2+]CCN1C(C)=O
InChIInChI=1S/C18H25N3O5/c1-12(22)21-9-8-19-11-16(21)17(23)20-15(18(24)26-3)10-13-4-6-14(25-2)7-5-13/h4-7,15-16,19H,8-11H2,1-3H3,(H,20,23)/p+1/t15-,16-/m0/s1
InChIKeyDLGHRSUGKBSCEM-HOTGVXAUSA-O
MW364.42 g/mol
LogP-1.31
Rot. Bonds6

About methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 11887563) has the molecular formula C18H26N3O5+ and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID11887563
Molecular FormulaC18H26N3O5+
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Namemethyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1C[NH2+]CCN1C(C)=O
InChIInChI=1S/C18H25N3O5/c1-12(22)21-9-8-19-11-16(21)17(23)20-15(18(24)26-3)10-13-4-6-14(25-2)7-5-13/h4-7,15-16,19H,8-11H2,1-3H3,(H,20,23)/p+1/t15-,16-/m0/s1
InChIKeyDLGHRSUGKBSCEM-HOTGVXAUSA-O
XLogP-1.31
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 11887563) is methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1C[NH2+]CCN1C(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is DLGHRSUGKBSCEM-HOTGVXAUSA-O. The full InChI is InChI=1S/C18H25N3O5/c1-12(22)21-9-8-19-11-16(21)17(23)20-15(18(24)26-3)10-13-4-6-14(25-2)7-5-13/h4-7,15-16,19H,8-11H2,1-3H3,(H,20,23)/p+1/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 364.42 g/mol, XLogP of -1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 11887563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).