2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

C12H21N5O5 — CID 145150988

IUPAC2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)c1nnc(CNC(=O)NC(CO)C(=O)O)o1
InChIInChI=1S/C12H21N5O5/c1-6(2)3-7(13)10-17-16-9(22-10)4-14-12(21)15-8(5-18)11(19)20/h6-8,18H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,21)
InChIKeyZETUAIBGIRMFQO-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.64
Rot. Bonds8

About 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 145150988) has the molecular formula C12H21N5O5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID145150988
Molecular FormulaC12H21N5O5
Molecular Weight315.33 g/mol
Exact Mass315.15
IUPAC Name2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)c1nnc(CNC(=O)NC(CO)C(=O)O)o1
InChIInChI=1S/C12H21N5O5/c1-6(2)3-7(13)10-17-16-9(22-10)4-14-12(21)15-8(5-18)11(19)20/h6-8,18H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,21)
InChIKeyZETUAIBGIRMFQO-UHFFFAOYSA-N
XLogP-0.64
TPSA163.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 144802833
2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid
CID 145150980
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid
CID 145151020
(2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150985
(2R)-2-[[(1R)-3-amino-1-[5-[(2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 129027395
(2R)-4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 78977210
2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]acetic acid
CID 134525926
(2R)-2-[(5-ethyl-1,3-oxazol-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 106374056
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757084
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (CID 145150988) is 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is CC(C)CC(N)c1nnc(CNC(=O)NC(CO)C(=O)O)o1.
What is the InChIKey of 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is ZETUAIBGIRMFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O5/c1-6(2)3-7(13)10-17-16-9(22-10)4-14-12(21)15-8(5-18)11(19)20/h6-8,18H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,21).
What are the key properties of 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 315.33 g/mol, XLogP of -0.64, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145150988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).