(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid

C12H21N5O5 — CID 166862719

IUPAC(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
SMILESCC(O)C(C)NC(=O)NCc1nc([C@@H](N)CCC(=O)O)no1
InChIInChI=1S/C12H21N5O5/c1-6(7(2)18)15-12(21)14-5-9-16-11(17-22-9)8(13)3-4-10(19)20/h6-8,18H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,21)/t6?,7?,8-/m0/s1
InChIKeyOVDSOIZVLRCERT-RRQHEKLDSA-N
MW315.33 g/mol
LogP-0.50
Rot. Bonds8

About (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid

(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid (PubChem CID 166862719) has the molecular formula C12H21N5O5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
PubChem CID166862719
Molecular FormulaC12H21N5O5
Molecular Weight315.33 g/mol
Exact Mass315.15
IUPAC Name(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
SMILESCC(O)C(C)NC(=O)NCc1nc([C@@H](N)CCC(=O)O)no1
InChIInChI=1S/C12H21N5O5/c1-6(7(2)18)15-12(21)14-5-9-16-11(17-22-9)8(13)3-4-10(19)20/h6-8,18H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,21)/t6?,7?,8-/m0/s1
InChIKeyOVDSOIZVLRCERT-RRQHEKLDSA-N
XLogP-0.50
TPSA163.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
CID 148636020
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057
acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150679
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid
CID 142301306
(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 134343614
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578352
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid?
The IUPAC name of (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid (CID 166862719) is (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid.
What is the SMILES notation for (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid?
The canonical SMILES for (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid is CC(O)C(C)NC(=O)NCc1nc([C@@H](N)CCC(=O)O)no1.
What is the InChIKey of (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid?
The InChIKey is OVDSOIZVLRCERT-RRQHEKLDSA-N. The full InChI is InChI=1S/C12H21N5O5/c1-6(7(2)18)15-12(21)14-5-9-16-11(17-22-9)8(13)3-4-10(19)20/h6-8,18H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,21)/t6?,7?,8-/m0/s1.
What are the key properties of (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid?
(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid has a molecular weight of 315.33 g/mol, XLogP of -0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid is sourced from PubChem (CID 166862719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).