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

C16H26N6O7 — CID 142460839

IUPAC(2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NC(=O)N[C@@H](CCC(N)=O)c1nnc(C2(N)CCOCC2)o1)C(=O)O
InChIInChI=1S/C16H26N6O7/c1-8(23)11(13(25)26)20-15(27)19-9(2-3-10(17)24)12-21-22-14(29-12)16(18)4-6-28-7-5-16/h8-9,11,23H,2-7,18H2,1H3,(H2,17,24)(H,25,26)(H2,19,20,27)/t8-,9-,11-/m0/s1
InChIKeyHSRGGUQYHSPIAG-QXEWZRGKSA-N
MW414.42 g/mol
LogP-1.53
Rot. Bonds9

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

(2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 142460839) has the molecular formula C16H26N6O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID142460839
Molecular FormulaC16H26N6O7
Molecular Weight414.42 g/mol
Exact Mass414.19
IUPAC Name(2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NC(=O)N[C@@H](CCC(N)=O)c1nnc(C2(N)CCOCC2)o1)C(=O)O
InChIInChI=1S/C16H26N6O7/c1-8(23)11(13(25)26)20-15(27)19-9(2-3-10(17)24)12-21-22-14(29-12)16(18)4-6-28-7-5-16/h8-9,11,23H,2-7,18H2,1H3,(H2,17,24)(H,25,26)(H2,19,20,27)/t8-,9-,11-/m0/s1
InChIKeyHSRGGUQYHSPIAG-QXEWZRGKSA-N
XLogP-1.53
TPSA215.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(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-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122535593
2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 175236147
2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255549
(2S)-2-[[(1S)-3-amino-1-[5-(1,2,4-oxadiazol-5-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122542136
(2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134358097
(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 134258124
(2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122542131
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255531
2-[[(1S)-3-amino-1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134256204

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid (CID 142460839) is (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid is C[C@H](O)[C@H](NC(=O)N[C@@H](CCC(N)=O)c1nnc(C2(N)CCOCC2)o1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is HSRGGUQYHSPIAG-QXEWZRGKSA-N. The full InChI is InChI=1S/C16H26N6O7/c1-8(23)11(13(25)26)20-15(27)19-9(2-3-10(17)24)12-21-22-14(29-12)16(18)4-6-28-7-5-16/h8-9,11,23H,2-7,18H2,1H3,(H2,17,24)(H,25,26)(H2,19,20,27)/t8-,9-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 414.42 g/mol, XLogP of -1.53, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(1S)-4-amino-1-[5-(4-aminooxan-4-yl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 142460839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).