(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid

C11H18N6O7 — CID 146393861

IUPAC(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNC(=O)CC(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C11H18N6O7/c12-4(2-18)8-16-9(24-17-8)5(1-7(13)20)14-11(23)15-6(3-19)10(21)22/h4-6,18-19H,1-3,12H2,(H2,13,20)(H,21,22)(H2,14,15,23)/t4-,5?,6-/m0/s1
InChIKeyAANDQBSCCCDMIV-BZWZBFKDSA-N
MW346.30 g/mol
LogP-3.28
Rot. Bonds9

About (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 146393861) has the molecular formula C11H18N6O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID146393861
Molecular FormulaC11H18N6O7
Molecular Weight346.30 g/mol
Exact Mass346.12
IUPAC Name(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNC(=O)CC(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C11H18N6O7/c12-4(2-18)8-16-9(24-17-8)5(1-7(13)20)14-11(23)15-6(3-19)10(21)22/h4-6,18-19H,1-3,12H2,(H2,13,20)(H,21,22)(H2,14,15,23)/t4-,5?,6-/m0/s1
InChIKeyAANDQBSCCCDMIV-BZWZBFKDSA-N
XLogP-3.28
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 5-3.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
CID 166862589
(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
CID 157069455
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 122541644
(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
(2S)-2-[[(2S)-5-amino-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 134260520
1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 163609874
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258067
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 167150123
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
(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
(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
CID 129026794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid (CID 146393861) is (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid is NC(=O)CC(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1.
What is the InChIKey of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is AANDQBSCCCDMIV-BZWZBFKDSA-N. The full InChI is InChI=1S/C11H18N6O7/c12-4(2-18)8-16-9(24-17-8)5(1-7(13)20)14-11(23)15-6(3-19)10(21)22/h4-6,18-19H,1-3,12H2,(H2,13,20)(H,21,22)(H2,14,15,23)/t4-,5?,6-/m0/s1.
What are the key properties of (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 346.30 g/mol, XLogP of -3.28, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 146393861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).