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

C15H27N5O6 — CID 155117745

IUPAC(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@H](C(=O)O)C(C)O)c1nc([C@@H](N)CCO)no1
InChIInChI=1S/C15H27N5O6/c1-4-7(2)10(13-19-12(20-26-13)9(16)5-6-21)17-15(25)18-11(8(3)22)14(23)24/h7-11,21-22H,4-6,16H2,1-3H3,(H,23,24)(H2,17,18,25)/t7?,8?,9-,10-,11-/m0/s1
InChIKeyYUJNVBFKMXRPLP-XQQNMMJOSA-N
MW373.41 g/mol
LogP-0.33
Rot. Bonds10

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

(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 155117745) has the molecular formula C15H27N5O6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID155117745
Molecular FormulaC15H27N5O6
Molecular Weight373.41 g/mol
Exact Mass373.20
IUPAC Name(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@H](C(=O)O)C(C)O)c1nc([C@@H](N)CCO)no1
InChIInChI=1S/C15H27N5O6/c1-4-7(2)10(13-19-12(20-26-13)9(16)5-6-21)17-15(25)18-11(8(3)22)14(23)24/h7-11,21-22H,4-6,16H2,1-3H3,(H,23,24)(H2,17,18,25)/t7?,8?,9-,10-,11-/m0/s1
InChIKeyYUJNVBFKMXRPLP-XQQNMMJOSA-N
XLogP-0.33
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid (CID 155117745) is (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid is CCC(C)[C@H](NC(=O)N[C@H](C(=O)O)C(C)O)c1nc([C@@H](N)CCO)no1.
What is the InChIKey of (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is YUJNVBFKMXRPLP-XQQNMMJOSA-N. The full InChI is InChI=1S/C15H27N5O6/c1-4-7(2)10(13-19-12(20-26-13)9(16)5-6-21)17-15(25)18-11(8(3)22)14(23)24/h7-11,21-22H,4-6,16H2,1-3H3,(H,23,24)(H2,17,18,25)/t7?,8?,9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 373.41 g/mol, XLogP of -0.33, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 155117745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).