2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid

C14H25N5O6 — CID 134258063

IUPAC2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC[C@H](C)C(NC(=O)NC(C(=O)O)C(C)O)c1nnc([C@@H](N)CO)o1
InChIInChI=1S/C14H25N5O6/c1-4-6(2)9(12-19-18-11(25-12)8(15)5-20)16-14(24)17-10(7(3)21)13(22)23/h6-10,20-21H,4-5,15H2,1-3H3,(H,22,23)(H2,16,17,24)/t6-,7?,8-,9?,10?/m0/s1
InChIKeyGGSAHEBFTHRJJO-XMVHQOEDSA-N
MW359.38 g/mol
LogP-0.72
Rot. Bonds9

About 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid

2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134258063) has the molecular formula C14H25N5O6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134258063
Molecular FormulaC14H25N5O6
Molecular Weight359.38 g/mol
Exact Mass359.18
IUPAC Name2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC[C@H](C)C(NC(=O)NC(C(=O)O)C(C)O)c1nnc([C@@H](N)CO)o1
InChIInChI=1S/C14H25N5O6/c1-4-6(2)9(12-19-18-11(25-12)8(15)5-20)16-14(24)17-10(7(3)21)13(22)23/h6-10,20-21H,4-5,15H2,1-3H3,(H,22,23)(H2,16,17,24)/t6-,7?,8-,9?,10?/m0/s1
InChIKeyGGSAHEBFTHRJJO-XMVHQOEDSA-N
XLogP-0.72
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155117745
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134386040
(2S)-2-[[(2S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 134258107
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 122535625
(2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122535593
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260316
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
2-[[1-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255543
2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 134525894
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134258063) is 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid is CC[C@H](C)C(NC(=O)NC(C(=O)O)C(C)O)c1nnc([C@@H](N)CO)o1.
What is the InChIKey of 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is GGSAHEBFTHRJJO-XMVHQOEDSA-N. The full InChI is InChI=1S/C14H25N5O6/c1-4-6(2)9(12-19-18-11(25-12)8(15)5-20)16-14(24)17-10(7(3)21)13(22)23/h6-10,20-21H,4-5,15H2,1-3H3,(H,22,23)(H2,16,17,24)/t6-,7?,8-,9?,10?/m0/s1.
What are the key properties of 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 359.38 g/mol, XLogP of -0.72, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134258063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).