sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate

C16H28N3NaO5 — CID 70084946

IUPACsodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C16H29N3O5.Na/c1-10(2)12(13(20)21)18-14(22)19-8-6-11(7-9-19)17-15(23)24-16(3,4)5;/h10-12H,6-9H2,1-5H3,(H,17,23)(H,18,22)(H,20,21);/q;+1/p-1/t12-;/m0./s1
InChIKeyQGMSYSJYJRAXAW-YDALLXLXSA-M
MW365.41 g/mol
LogP-2.54
Rot. Bonds4

About sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate

sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate (PubChem CID 70084946) has the molecular formula C16H28N3NaO5 and a molecular weight of 365.41 g/mol. Its IUPAC name is sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Namesodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate
PubChem CID70084946
Molecular FormulaC16H28N3NaO5
Molecular Weight365.41 g/mol
Exact Mass365.19
IUPAC Namesodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C16H29N3O5.Na/c1-10(2)12(13(20)21)18-14(22)19-8-6-11(7-9-19)17-15(23)24-16(3,4)5;/h10-12H,6-9H2,1-5H3,(H,17,23)(H,18,22)(H,20,21);/q;+1/p-1/t12-;/m0./s1
InChIKeyQGMSYSJYJRAXAW-YDALLXLXSA-M
XLogP-2.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-2.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[1-[(2R)-2-(dimethylamino)-3-methylbutanoyl]piperidin-4-yl]carbamate
CID 95155324
methyl N-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]carbamate
CID 110822365
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296
tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
tert-butyl N-[1-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60513147
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl (2R)-3-methyl-2-(pyrrolidine-1-carbonylamino)butanoate
CID 113322495

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate?
The IUPAC name of sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate (CID 70084946) is sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate.
What is the SMILES notation for sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate?
The canonical SMILES for sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate is CC(C)[C@H](NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate?
The InChIKey is QGMSYSJYJRAXAW-YDALLXLXSA-M. The full InChI is InChI=1S/C16H29N3O5.Na/c1-10(2)12(13(20)21)18-14(22)19-8-6-11(7-9-19)17-15(23)24-16(3,4)5;/h10-12H,6-9H2,1-5H3,(H,17,23)(H,18,22)(H,20,21);/q;+1/p-1/t12-;/m0./s1.
What are the key properties of sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate?
sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate has a molecular weight of 365.41 g/mol, XLogP of -2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 70084946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).