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

C13H23N5O7 — CID 122535612

IUPAC(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@H](c1nnc([C@@H](N)C(C)O)o1)C(C)O)C(=O)O
InChIInChI=1S/C13H23N5O7/c1-4(19)7(14)10-17-18-11(25-10)8(5(2)20)15-13(24)16-9(6(3)21)12(22)23/h4-9,19-21H,14H2,1-3H3,(H,22,23)(H2,15,16,24)/t4?,5?,6?,7-,8-,9-/m0/s1
InChIKeyCWHYNVVQWBOYIO-ADNLUYHCSA-N
MW361.36 g/mol
LogP-1.99
Rot. Bonds8

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

(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 122535612) has the molecular formula C13H23N5O7 and a molecular weight of 361.36 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID122535612
Molecular FormulaC13H23N5O7
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@H](c1nnc([C@@H](N)C(C)O)o1)C(C)O)C(=O)O
InChIInChI=1S/C13H23N5O7/c1-4(19)7(14)10-17-18-11(25-10)8(5(2)20)15-13(24)16-9(6(3)21)12(22)23/h4-9,19-21H,14H2,1-3H3,(H,22,23)(H2,15,16,24)/t4?,5?,6?,7-,8-,9-/m0/s1
InChIKeyCWHYNVVQWBOYIO-ADNLUYHCSA-N
XLogP-1.99
TPSA204.06 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 5-1.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 122535612) is (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)N[C@H](c1nnc([C@@H](N)C(C)O)o1)C(C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is CWHYNVVQWBOYIO-ADNLUYHCSA-N. The full InChI is InChI=1S/C13H23N5O7/c1-4(19)7(14)10-17-18-11(25-10)8(5(2)20)15-13(24)16-9(6(3)21)12(22)23/h4-9,19-21H,14H2,1-3H3,(H,22,23)(H2,15,16,24)/t4?,5?,6?,7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 361.36 g/mol, XLogP of -1.99, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122535612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).